1-(3-Methyl-2-oxobutyl)pyridin-1-ium iodide

CAS Number: 6322-27-6

Structure Viewer

Loading molecule structure...

Open the 3D tab to load the molecule viewer

CC(C)C(C[n+]1ccccc1)=O.[I-]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

I.C10H14NO

Molecular Weight

164.227

Drug-likeness

-3.1234

CAS

6322-27-6

InChI key

NILSXYAWQIWKMA-UHFFFAOYSA-M

SMILES

CC(C)C(C[n+]1ccccc1)=O.[I-]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	6322-27-6
Molecule Name	1-(3-Methyl-2-oxobutyl)pyridin-1-ium iodide
Molecular Formula	I.C10H14NO
SMILES	CC(C)C(C[n+]1ccccc1)=O.[I-]
InChI	InChI=1S/C10H14NO.HI/c1-9(2)10(12)8-11-6-4-3-5-7-11;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1
InChI Key	NILSXYAWQIWKMA-UHFFFAOYSA-M
CanonicalSyTyLFy	752a3e6b41ae9ec1
TotalMolweight	291.127
Molecular Weight	164.227
MonoisotopicMass	164.107539
CLogP	-2.9348
CLogS	-0.841
H Acceptors	2
TotalSurfaceArea	139.09
Relative PSA	0.1136
PolarSurfaceArea	20.95
Drug-likeness	-3.1234
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.66667
Molecula Flexibility	0.63266
Molecular Complexity	0.48173
Fragments	2
Non HAtoms	12
NonCHAtoms	2
Electronegative Atoms	2
Rotatable Bond	3
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	4
Symmetricatoms	3
Aromatic Nitrogens	1

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282	ChemrytIQ
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121	ChemrytIQ
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683	ChemrytIQ
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365	ChemrytIQ
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354	ChemrytIQ
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78	ChemrytIQ
1000171-05-0	none	none	none	C27H37O3P	440.562	-24.592	ChemrytIQ
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285	ChemrytIQ
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202	ChemrytIQ
100-91-4	none	none	high	C17H25NO3	291.39	3.3475	ChemrytIQ
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926	ChemrytIQ
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861	ChemrytIQ
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1	ChemrytIQ
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74	ChemrytIQ
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
100-41-4	high	high	high	C8H10	106.167	-2.68	ChemrytIQ
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51	ChemrytIQ
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465	ChemrytIQ
100-79-8	none	low	none	C6H12O3	132.158	-9.8672	ChemrytIQ
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
100-85-6	none	none	none	HO.C10H16N	150.244	-2.6575	ChemrytIQ
10002-37-6	none	none	none	C9H16N2O	168.239	-3.8085	ChemrytIQ
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762	ChemrytIQ
1000269-68-0	none	none	none	C14H24N4	248.373	0.99367	ChemrytIQ
1000-30-2	none	none	high	C9H16O	140.225	-7.4662	ChemrytIQ
1000339-28-5	none	none	none	C14H8N2OBrCl	335.588	-0.59356	ChemrytIQ
1000025-93-3	none	none	none	C20H17NO4	335.358	-1.6731	ChemrytIQ
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301	ChemrytIQ
100012-67-7	high	high	high	C12H12O5	236.222	-19.846	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124	ChemrytIQ
100-69-6	none	none	none	C7H7N	105.14	-4.4598	ChemrytIQ
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619	ChemrytIQ
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891	ChemrytIQ
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443	ChemrytIQ
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629	ChemrytIQ
100-53-8	none	high	high	C7H8S	124.207	-6.3177	ChemrytIQ
100-22-1	high	high	none	C10H16N2	164.251	0.40939	ChemrytIQ
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242	ChemrytIQ
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988	ChemrytIQ
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883	ChemrytIQ
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877	ChemrytIQ
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087	ChemrytIQ
100012-49-5	none	none	none	C10H2O4Br4	505.738	-8.4981	ChemrytIQ
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075	ChemrytIQ
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282	ChemrytIQ