1,3-bis[(E)-dec-1-enyl]-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride

C32H54ClN — CID 62707447

IUPAC1,3-bis[(E)-dec-1-enyl]-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride
SMILESCCCCCCCC/C=C/c1c(C)c(/C=C/CCCCCCCC)c2[n+](c1C)CCCCC2.[Cl-]
InChIInChI=1S/C32H54N.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;/h20-21,24-25H,5-19,22-23,26-27H2,1-4H3;1H/q+1;/p-1/b24-20+,25-21+;
InChIKeyJCEZMABSLUBXIG-KTOGQCOKSA-M
MW488.24 g/mol
LogP6.85
Rot. Bonds16

About 1,3-bis[(E)-dec-1-enyl]-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride

1,3-bis[(E)-dec-1-enyl]-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride (PubChem CID 62707447) has the molecular formula C32H54ClN and a molecular weight of 488.24 g/mol. Its IUPAC name is 1,3-bis[(E)-dec-1-enyl]-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride.

Molecular Properties

Compound Name1,3-bis[(E)-dec-1-enyl]-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride
PubChem CID62707447
Molecular FormulaC32H54ClN
Molecular Weight488.24 g/mol
Exact Mass487.39
IUPAC Name1,3-bis[(E)-dec-1-enyl]-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride
SMILESCCCCCCCC/C=C/c1c(C)c(/C=C/CCCCCCCC)c2[n+](c1C)CCCCC2.[Cl-]
InChIInChI=1S/C32H54N.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;/h20-21,24-25H,5-19,22-23,26-27H2,1-4H3;1H/q+1;/p-1/b24-20+,25-21+;
InChIKeyJCEZMABSLUBXIG-KTOGQCOKSA-M
XLogP6.85
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.24
LogP ≤ 56.85
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-bis[(E)-dec-1-enyl]-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride?
The IUPAC name of 1,3-bis[(E)-dec-1-enyl]-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride (CID 62707447) is 1,3-bis[(E)-dec-1-enyl]-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-bis[(E)-dec-1-enyl]-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride?
The canonical SMILES for 1,3-bis[(E)-dec-1-enyl]-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride is CCCCCCCC/C=C/c1c(C)c(/C=C/CCCCCCCC)c2[n+](c1C)CCCCC2.[Cl-].
What is the InChIKey of 1,3-bis[(E)-dec-1-enyl]-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride?
The InChIKey is JCEZMABSLUBXIG-KTOGQCOKSA-M. The full InChI is InChI=1S/C32H54N.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;/h20-21,24-25H,5-19,22-23,26-27H2,1-4H3;1H/q+1;/p-1/b24-20+,25-21+;.
What are the key properties of 1,3-bis[(E)-dec-1-enyl]-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride?
1,3-bis[(E)-dec-1-enyl]-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride has a molecular weight of 488.24 g/mol, XLogP of 6.85, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-dec-1-enyl]-2,4-dimethyl-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-5-ium chloride is sourced from PubChem (CID 62707447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).