1,3-didecyl-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride

C32H58ClN — CID 62707598

IUPAC1,3-didecyl-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride
SMILESCCCCCCCCCCc1c(C)c(CCCCCCCCCC)c2[n+](c1C)CCCCC2.[Cl-]
InChIInChI=1S/C32H58N.ClH/c1-5-7-9-11-13-15-17-20-24-30-28(3)31(25-21-18-16-14-12-10-8-6-2)32-26-22-19-23-27-33(32)29(30)4;/h5-27H2,1-4H3;1H/q+1;/p-1
InChIKeyHDBDLNVCPWQJFA-UHFFFAOYSA-M
MW492.28 g/mol
LogP6.69
Rot. Bonds18

About 1,3-didecyl-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride

1,3-didecyl-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride (PubChem CID 62707598) has the molecular formula C32H58ClN and a molecular weight of 492.28 g/mol. Its IUPAC name is 1,3-didecyl-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride.

Molecular Properties

Compound Name1,3-didecyl-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride
PubChem CID62707598
Molecular FormulaC32H58ClN
Molecular Weight492.28 g/mol
Exact Mass491.43
IUPAC Name1,3-didecyl-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride
SMILESCCCCCCCCCCc1c(C)c(CCCCCCCCCC)c2[n+](c1C)CCCCC2.[Cl-]
InChIInChI=1S/C32H58N.ClH/c1-5-7-9-11-13-15-17-20-24-30-28(3)31(25-21-18-16-14-12-10-8-6-2)32-26-22-19-23-27-33(32)29(30)4;/h5-27H2,1-4H3;1H/q+1;/p-1
InChIKeyHDBDLNVCPWQJFA-UHFFFAOYSA-M
XLogP6.69
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.28
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-didecyl-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride?
The IUPAC name of 1,3-didecyl-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride (CID 62707598) is 1,3-didecyl-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride.
What is the SMILES notation for 1,3-didecyl-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride?
The canonical SMILES for 1,3-didecyl-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride is CCCCCCCCCCc1c(C)c(CCCCCCCCCC)c2[n+](c1C)CCCCC2.[Cl-].
What is the InChIKey of 1,3-didecyl-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride?
The InChIKey is HDBDLNVCPWQJFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H58N.ClH/c1-5-7-9-11-13-15-17-20-24-30-28(3)31(25-21-18-16-14-12-10-8-6-2)32-26-22-19-23-27-33(32)29(30)4;/h5-27H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,3-didecyl-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride?
1,3-didecyl-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride has a molecular weight of 492.28 g/mol, XLogP of 6.69, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-didecyl-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride is sourced from PubChem (CID 62707598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).