4-[(1R,2S)-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-N-methyl-N-(3-phenylpropyl)cyclohexan-1-amine

C23H35N2+ — CID 69244931

IUPAC4-[(1R,2S)-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-N-methyl-N-(3-phenylpropyl)cyclohexan-1-amine
SMILESC[C@H]1C=CC=C[N@@+]1(C)C1CCC(N(C)CCCc2ccccc2)CC1
InChIInChI=1S/C23H35N2/c1-20-10-7-8-19-25(20,3)23-16-14-22(15-17-23)24(2)18-9-13-21-11-5-4-6-12-21/h4-8,10-12,19-20,22-23H,9,13-18H2,1-3H3/q+1/t20-,22?,23?,25+/m0/s1
InChIKeyWRKLTYMKTINABS-XSRURWLHSA-N
MW339.55 g/mol
LogP4.78
Rot. Bonds6

About 4-[(1R,2S)-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-N-methyl-N-(3-phenylpropyl)cyclohexan-1-amine

4-[(1R,2S)-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-N-methyl-N-(3-phenylpropyl)cyclohexan-1-amine (PubChem CID 69244931) has the molecular formula C23H35N2+ and a molecular weight of 339.55 g/mol. Its IUPAC name is 4-[(1R,2S)-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-N-methyl-N-(3-phenylpropyl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-[(1R,2S)-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-N-methyl-N-(3-phenylpropyl)cyclohexan-1-amine
PubChem CID69244931
Molecular FormulaC23H35N2+
Molecular Weight339.55 g/mol
Exact Mass339.28
IUPAC Name4-[(1R,2S)-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-N-methyl-N-(3-phenylpropyl)cyclohexan-1-amine
SMILESC[C@H]1C=CC=C[N@@+]1(C)C1CCC(N(C)CCCc2ccccc2)CC1
InChIInChI=1S/C23H35N2/c1-20-10-7-8-19-25(20,3)23-16-14-22(15-17-23)24(2)18-9-13-21-11-5-4-6-12-21/h4-8,10-12,19-20,22-23H,9,13-18H2,1-3H3/q+1/t20-,22?,23?,25+/m0/s1
InChIKeyWRKLTYMKTINABS-XSRURWLHSA-N
XLogP4.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.55
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-N-methyl-N-(3-phenylpropyl)cyclohexan-1-amine?
The IUPAC name of 4-[(1R,2S)-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-N-methyl-N-(3-phenylpropyl)cyclohexan-1-amine (CID 69244931) is 4-[(1R,2S)-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-N-methyl-N-(3-phenylpropyl)cyclohexan-1-amine.
What is the SMILES notation for 4-[(1R,2S)-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-N-methyl-N-(3-phenylpropyl)cyclohexan-1-amine?
The canonical SMILES for 4-[(1R,2S)-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-N-methyl-N-(3-phenylpropyl)cyclohexan-1-amine is C[C@H]1C=CC=C[N@@+]1(C)C1CCC(N(C)CCCc2ccccc2)CC1.
What is the InChIKey of 4-[(1R,2S)-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-N-methyl-N-(3-phenylpropyl)cyclohexan-1-amine?
The InChIKey is WRKLTYMKTINABS-XSRURWLHSA-N. The full InChI is InChI=1S/C23H35N2/c1-20-10-7-8-19-25(20,3)23-16-14-22(15-17-23)24(2)18-9-13-21-11-5-4-6-12-21/h4-8,10-12,19-20,22-23H,9,13-18H2,1-3H3/q+1/t20-,22?,23?,25+/m0/s1.
What are the key properties of 4-[(1R,2S)-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-N-methyl-N-(3-phenylpropyl)cyclohexan-1-amine?
4-[(1R,2S)-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-N-methyl-N-(3-phenylpropyl)cyclohexan-1-amine has a molecular weight of 339.55 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-1,2-dimethyl-2H-pyridin-1-ium-1-yl]-N-methyl-N-(3-phenylpropyl)cyclohexan-1-amine is sourced from PubChem (CID 69244931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).