2-[(2,6-Dimethylphenyl)carbamoyl]-1,1-bis[(~2~H_3_)methyl]piperidin-1-ium iodide

CAS Number: 345261-08-7

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[2H]C([2H])([2H])[N+](CCCC1)(C1C(Nc1c(C)cccc1C)=O)C([2H])([2H])[2H].[I-]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: high

Formula

I.C16H19N2OD6

Molecular Weight

267.424

Drug-likeness

-0.83559

CAS

345261-08-7

InChI key

KSUOTAJHXKBBCH-PMLKZJRVSA-N

SMILES

[2H]C([2H])([2H])[N+](CCCC1)(C1C(Nc1c(C)cccc1C)=O)C([2H])([2H])[2H].[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	345261-08-7
Molecule Name	2-[(2,6-Dimethylphenyl)carbamoyl]-1,1-bis[(~2~H_3_)methyl]piperidin-1-ium iodide
Molecular Formula	I.C16H19N2OD6
SMILES	[2H]C([2H])([2H])[N+](CCCC1)(C1C(Nc1c(C)cccc1C)=O)C([2H])([2H])[2H].[I-]
InChI	InChI=1S/C16H24N2O.HI/c1-12-8-7-9-13(2)15(12)17-16(19)14-10-5-6-11-18(14,3)4;/h7-9,14H,5-6,10-11H2,1-4H3;1H/t14-;/m0./s1/i3D3,4D3;
InChI Key	KSUOTAJHXKBBCH-PMLKZJRVSA-N
CanonicalSyTyLFy	e53585c061108a71
TotalMolweight	394.324
Molecular Weight	267.424
MonoisotopicMass	267.233738
CLogP	-0.7047
CLogS	-2.538
H Acceptors	3
H Donors	1
TotalSurfaceArea	211.43
Relative PSA	0.079837
PolarSurfaceArea	29.1
Drug-likeness	-0.83559
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	quart. ammonium; unwanted atom
Shape Index	0.4
Molecula Flexibility	0.50905
Molecular Complexity	0.76251
Fragments	2
Non HAtoms	25
NonCHAtoms	9
Electronegative Atoms	3
StereoCenters	1
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	10
Symmetricatoms	9
Amides	1
Amines	1
AlkylAmines	1
StereoCon	racemate

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075	ChemrytIQ
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443	ChemrytIQ
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100012-49-5	none	none	none	C10H2O4Br4	505.738	-8.4981	ChemrytIQ
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121	ChemrytIQ
100-92-5	none	none	none	C11H17N	163.263	1.1672	ChemrytIQ
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199	ChemrytIQ
1000-28-8	none	none	none	C6H3OF11	300.067	-44.343	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926	ChemrytIQ
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574	ChemrytIQ
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367	ChemrytIQ
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1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908	ChemrytIQ
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
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1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943	ChemrytIQ
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1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
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