7,9-bis[(E)-dec-1-enyl]-6,8-dimethyl-1,2,3,4-tetrahydroquinolizin-5-ium chloride

C31H52ClN — CID 62707446

IUPAC7,9-bis[(E)-dec-1-enyl]-6,8-dimethyl-1,2,3,4-tetrahydroquinolizin-5-ium chloride
SMILESCCCCCCCC/C=C/c1c(C)c(/C=C/CCCCCCCC)c2[n+](c1C)CCCC2.[Cl-]
InChIInChI=1S/C31H52N.ClH/c1-5-7-9-11-13-15-17-19-23-29-27(3)30(24-20-18-16-14-12-10-8-6-2)31-25-21-22-26-32(31)28(29)4;/h19-20,23-24H,5-18,21-22,25-26H2,1-4H3;1H/q+1;/p-1/b23-19+,24-20+;
InChIKeyFDKHHCCWGSQPKU-QYFXLYKISA-M
MW474.22 g/mol
LogP6.46
Rot. Bonds16

About 7,9-bis[(E)-dec-1-enyl]-6,8-dimethyl-1,2,3,4-tetrahydroquinolizin-5-ium chloride

7,9-bis[(E)-dec-1-enyl]-6,8-dimethyl-1,2,3,4-tetrahydroquinolizin-5-ium chloride (PubChem CID 62707446) has the molecular formula C31H52ClN and a molecular weight of 474.22 g/mol. Its IUPAC name is 7,9-bis[(E)-dec-1-enyl]-6,8-dimethyl-1,2,3,4-tetrahydroquinolizin-5-ium chloride.

Molecular Properties

Compound Name7,9-bis[(E)-dec-1-enyl]-6,8-dimethyl-1,2,3,4-tetrahydroquinolizin-5-ium chloride
PubChem CID62707446
Molecular FormulaC31H52ClN
Molecular Weight474.22 g/mol
Exact Mass473.38
IUPAC Name7,9-bis[(E)-dec-1-enyl]-6,8-dimethyl-1,2,3,4-tetrahydroquinolizin-5-ium chloride
SMILESCCCCCCCC/C=C/c1c(C)c(/C=C/CCCCCCCC)c2[n+](c1C)CCCC2.[Cl-]
InChIInChI=1S/C31H52N.ClH/c1-5-7-9-11-13-15-17-19-23-29-27(3)30(24-20-18-16-14-12-10-8-6-2)31-25-21-22-26-32(31)28(29)4;/h19-20,23-24H,5-18,21-22,25-26H2,1-4H3;1H/q+1;/p-1/b23-19+,24-20+;
InChIKeyFDKHHCCWGSQPKU-QYFXLYKISA-M
XLogP6.46
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.22
LogP ≤ 56.46
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 7,9-bis[(E)-dec-1-enyl]-6,8-dimethyl-1,2,3,4-tetrahydroquinolizin-5-ium chloride?
The IUPAC name of 7,9-bis[(E)-dec-1-enyl]-6,8-dimethyl-1,2,3,4-tetrahydroquinolizin-5-ium chloride (CID 62707446) is 7,9-bis[(E)-dec-1-enyl]-6,8-dimethyl-1,2,3,4-tetrahydroquinolizin-5-ium chloride.
What is the SMILES notation for 7,9-bis[(E)-dec-1-enyl]-6,8-dimethyl-1,2,3,4-tetrahydroquinolizin-5-ium chloride?
The canonical SMILES for 7,9-bis[(E)-dec-1-enyl]-6,8-dimethyl-1,2,3,4-tetrahydroquinolizin-5-ium chloride is CCCCCCCC/C=C/c1c(C)c(/C=C/CCCCCCCC)c2[n+](c1C)CCCC2.[Cl-].
What is the InChIKey of 7,9-bis[(E)-dec-1-enyl]-6,8-dimethyl-1,2,3,4-tetrahydroquinolizin-5-ium chloride?
The InChIKey is FDKHHCCWGSQPKU-QYFXLYKISA-M. The full InChI is InChI=1S/C31H52N.ClH/c1-5-7-9-11-13-15-17-19-23-29-27(3)30(24-20-18-16-14-12-10-8-6-2)31-25-21-22-26-32(31)28(29)4;/h19-20,23-24H,5-18,21-22,25-26H2,1-4H3;1H/q+1;/p-1/b23-19+,24-20+;.
What are the key properties of 7,9-bis[(E)-dec-1-enyl]-6,8-dimethyl-1,2,3,4-tetrahydroquinolizin-5-ium chloride?
7,9-bis[(E)-dec-1-enyl]-6,8-dimethyl-1,2,3,4-tetrahydroquinolizin-5-ium chloride has a molecular weight of 474.22 g/mol, XLogP of 6.46, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis[(E)-dec-1-enyl]-6,8-dimethyl-1,2,3,4-tetrahydroquinolizin-5-ium chloride is sourced from PubChem (CID 62707446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).