2-[(2-{Dimethyl[3-(trimethylsilyl)propyl]azaniumyl}ethoxy)carbonyl]-1-methylquinolin-1-ium diiodide

CAS Number: 113611-73-7

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C[N+](C)(CCC[Si](C)(C)C)CCOC(c1[n+](C)c2ccccc2cc1)=O.[I-].[I-]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: high

Formula

I.I.C21H34N2O2Si

Molecular Weight

374.599

Drug-likeness

-74.9

CAS

113611-73-7

InChI key

YJELRXKWTNQZHX-UHFFFAOYSA-L

SMILES

C[N+](C)(CCC[Si](C)(C)C)CCOC(c1[n+](C)c2ccccc2cc1)=O.[I-].[I-]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: high | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	113611-73-7
Molecule Name	2-[(2-{Dimethyl[3-(trimethylsilyl)propyl]azaniumyl}ethoxy)carbonyl]-1-methylquinolin-1-ium diiodide
Molecular Formula	I.I.C21H34N2O2Si
SMILES	C[N+](C)(CCC[Si](C)(C)C)CCOC(c1[n+](C)c2ccccc2cc1)=O.[I-].[I-]
InChI	InChI=1S/C21H34N2O2Si.2HI/c1-22-19-11-8-7-10-18(19)12-13-20(22)21(24)25-16-15-23(2,3)14-9-17-26(4,5)6;;/h7-8,10-13H,9,14-17H2,1-6H3;2*1H/q+2;;/p-2
InChI Key	YJELRXKWTNQZHX-UHFFFAOYSA-L
CanonicalSyTyLFy	357025e65f1e76ee
TotalMolweight	628.399
Molecular Weight	374.599
MonoisotopicMass	374.238955
CLogP	-2.2971
CLogS	-4.475
H Acceptors	4
TotalSurfaceArea	294.65
Relative PSA	0.0617
PolarSurfaceArea	30.18
Drug-likeness	-74.9
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	quart. ammonium
Shape Index	0.61538
Molecula Flexibility	0.57564
Molecular Complexity	0.75402
Fragments	3
Non HAtoms	26
NonCHAtoms	5
Electronegative Atoms	4
Rotatable Bond	9
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	10
Sp3Atoms	13
Symmetricatoms	3
Amines	1
AlkylAmines	1
Aromatic Nitrogens	1

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611	ChemrytIQ
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-27-6	low	none	none	C8H9NO3	167.163	-9.2735	ChemrytIQ
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876	ChemrytIQ
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
10002-37-6	none	none	none	C9H16N2O	168.239	-3.8085	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
100-65-2	high	none	none	C6H7NO	109.128	-1.548	ChemrytIQ
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451	ChemrytIQ
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
10003-67-5	none	none	none	C33H62O6	554.849	-22.973	ChemrytIQ
100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
100-91-4	none	none	high	C17H25NO3	291.39	3.3475	ChemrytIQ
100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679	ChemrytIQ
100-70-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202	ChemrytIQ
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664	ChemrytIQ
017257-81-7	none	none	none	C6H10O2	114.143	0.9106	ChemrytIQ
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465	ChemrytIQ
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926	ChemrytIQ
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052	ChemrytIQ
100-21-0	high	none	high	C8H6O4	166.132	-1.8442	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861	ChemrytIQ
10-00-4	none	none	none	C28H34O8	498.57	-4.8409	ChemrytIQ
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
100-62-9	low	none	none	C7H7N	105.14	-1.1924	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
1000339-36-5	none	none	none	C16H19NO3S	305.397	-3.4866	ChemrytIQ
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379	ChemrytIQ
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109	ChemrytIQ
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367	ChemrytIQ