1-[5-(C,N-dimethylcarbonimidoyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethanamine

C11H22N3+ — CID 172566545

IUPAC1-[5-(C,N-dimethylcarbonimidoyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethanamine
SMILESC/N=C(\C)C1=CCC[N+](C)(C(C)N)C1
InChIInChI=1S/C11H22N3/c1-9(13-3)11-6-5-7-14(4,8-11)10(2)12/h6,10H,5,7-8,12H2,1-4H3/q+1/b13-9+
InChIKeyJTMVHHRDIZAJLZ-UKTHLTGXSA-N
MW196.32 g/mol
LogP1.16
Rot. Bonds2

About 1-[5-(C,N-dimethylcarbonimidoyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethanamine

1-[5-(C,N-dimethylcarbonimidoyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethanamine (PubChem CID 172566545) has the molecular formula C11H22N3+ and a molecular weight of 196.32 g/mol. Its IUPAC name is 1-[5-(C,N-dimethylcarbonimidoyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(C,N-dimethylcarbonimidoyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethanamine
PubChem CID172566545
Molecular FormulaC11H22N3+
Molecular Weight196.32 g/mol
Exact Mass196.18
IUPAC Name1-[5-(C,N-dimethylcarbonimidoyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethanamine
SMILESC/N=C(\C)C1=CCC[N+](C)(C(C)N)C1
InChIInChI=1S/C11H22N3/c1-9(13-3)11-6-5-7-14(4,8-11)10(2)12/h6,10H,5,7-8,12H2,1-4H3/q+1/b13-9+
InChIKeyJTMVHHRDIZAJLZ-UKTHLTGXSA-N
XLogP1.16
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethylideneamino]oxypropan-1-amine
CID 20159014
N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethylideneamino]oxypropan-1-amine
CID 53822876
1-N'-(cyclohexa-1,5-dien-1-ylmethyl)-3-iminobutane-1,1-diamine
CID 88218305
4-[[Ethyl(propyl)amino]methyl]-2,3-dihydropyridin-2-amine
CID 91308930
N'-methyl-N'-[(5-methyl-2H-pyrrol-4-yl)methyl]ethane-1,2-diamine
CID 121442679
N-methyl-1-[[(Z)-3-methylhex-3-en-2-ylidene]amino]propan-1-amine
CID 123417226
(Z)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pent-3-en-2-imine
CID 146360789
1-(3-Butyl-2-methylidene-4,5-dihydropyrimidin-6-yl)-3-methylbut-1-en-2-amine
CID 174137865
5-Pyrimidinemethanamine,2,2-diethyl-2,3-dihydro-n,n,4,6-tetramethyl-
CID 45095496
1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanimine
CID 177225549
(E)-N-methyl-4-(1,2,3,6-tetrahydropyridin-5-yl)pent-3-en-2-imine
CID 178037074

Frequently Asked Questions

What is the IUPAC name of 1-[5-(C,N-dimethylcarbonimidoyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethanamine?
The IUPAC name of 1-[5-(C,N-dimethylcarbonimidoyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethanamine (CID 172566545) is 1-[5-(C,N-dimethylcarbonimidoyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethanamine.
What is the SMILES notation for 1-[5-(C,N-dimethylcarbonimidoyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethanamine?
The canonical SMILES for 1-[5-(C,N-dimethylcarbonimidoyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethanamine is C/N=C(\C)C1=CCC[N+](C)(C(C)N)C1.
What is the InChIKey of 1-[5-(C,N-dimethylcarbonimidoyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethanamine?
The InChIKey is JTMVHHRDIZAJLZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H22N3/c1-9(13-3)11-6-5-7-14(4,8-11)10(2)12/h6,10H,5,7-8,12H2,1-4H3/q+1/b13-9+.
What are the key properties of 1-[5-(C,N-dimethylcarbonimidoyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethanamine?
1-[5-(C,N-dimethylcarbonimidoyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethanamine has a molecular weight of 196.32 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(C,N-dimethylcarbonimidoyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 172566545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).