3-(Butanoyloxy)-1-methyl-1-azabicyclo[2.2.2]octan-1-ium iodide

CAS Number: 63157-18-6

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CCCC(OC1C(CC2)CC[N+]2(C)C1)=O.[I-]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

I.C12H22NO2

Molecular Weight

212.312

Drug-likeness

-4.0298

CAS

63157-18-6

InChI key

HAPCLLUNXWPNBY-KOJHKTKQSA-M

SMILES

CCCC(OC1C(CC2)CC[N+]2(C)C1)=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	63157-18-6
Molecule Name	3-(Butanoyloxy)-1-methyl-1-azabicyclo[2.2.2]octan-1-ium iodide
Molecular Formula	I.C12H22NO2
SMILES	CCCC(OC1C(CC2)CC[N+]2(C)C1)=O.[I-]
InChI	InChI=1S/C12H22NO2.HI/c1-3-4-12(14)15-11-9-13(2)7-5-10(11)6-8-13;/h10-11H,3-9H2,1-2H3;1H/q+1;/p-1/t10?,11-,13?;/m0./s1
InChI Key	HAPCLLUNXWPNBY-KOJHKTKQSA-M
CanonicalSyTyLFy	e12f8f951d14714c
TotalMolweight	339.212
Molecular Weight	212.312
MonoisotopicMass	212.165054
CLogP	-1.4297
CLogS	-1.325
H Acceptors	3
TotalSurfaceArea	165.97
Relative PSA	0.092908
PolarSurfaceArea	26.3
Drug-likeness	-4.0298
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	quart. ammonium
Shape Index	0.6
Molecula Flexibility	0.34314
Molecular Complexity	0.65205
Fragments	2
Non HAtoms	15
NonCHAtoms	3
Electronegative Atoms	3
StereoCenters	1
Rotatable Bond	4
Rings Closures	2
Small Rings	3
Sp3Atoms	13
Symmetricatoms	2
Amines	1
AlkylAmines	1
StereoCon	racemate

Related CAS

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702	ChemrytIQ
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011	ChemrytIQ
100-00-5	none	none	none	C6H4NO2Cl	157.556	-7.4592	ChemrytIQ
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322	ChemrytIQ
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063	ChemrytIQ
1000339-36-5	none	none	none	C16H19NO3S	305.397	-3.4866	ChemrytIQ
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675	ChemrytIQ
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699	ChemrytIQ
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891	ChemrytIQ
100010-00-2	none	none	none	C20H23NO5	357.405	-3.7157	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
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619	ChemrytIQ
1000-30-2	none	none	high	C9H16O	140.225	-7.4662	ChemrytIQ
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565	ChemrytIQ
100-21-0	high	none	high	C8H6O4	166.132	-1.8442	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213	ChemrytIQ
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895	ChemrytIQ
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242	ChemrytIQ
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916	ChemrytIQ
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
100-92-5	none	none	none	C11H17N	163.263	1.1672	ChemrytIQ
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1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877	ChemrytIQ
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608	ChemrytIQ
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275	ChemrytIQ
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
1000018-49-4	none	none	none	C14H19NO5S	313.373	2.5797	ChemrytIQ
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412	ChemrytIQ