[6,8-diethyl-9-methyl-1-(methylamino)dodec-7-en-4-yl]-trimethylazanium

C21H45N2+ — CID 123160812

IUPAC[6,8-diethyl-9-methyl-1-(methylamino)dodec-7-en-4-yl]-trimethylazanium
SMILESCCCC(C)C(=CC(CC)CC(CCCNC)[N+](C)(C)C)CC
InChIInChI=1S/C21H45N2/c1-9-13-18(4)20(11-3)16-19(10-2)17-21(23(6,7)8)14-12-15-22-5/h16,18-19,21-22H,9-15,17H2,1-8H3/q+1
InChIKeyCRLNIITVHDGTOK-UHFFFAOYSA-N
MW325.61 g/mol
LogP5.25
Rot. Bonds13

About [6,8-diethyl-9-methyl-1-(methylamino)dodec-7-en-4-yl]-trimethylazanium

[6,8-diethyl-9-methyl-1-(methylamino)dodec-7-en-4-yl]-trimethylazanium (PubChem CID 123160812) has the molecular formula C21H45N2+ and a molecular weight of 325.61 g/mol. Its IUPAC name is [6,8-diethyl-9-methyl-1-(methylamino)dodec-7-en-4-yl]-trimethylazanium.

Molecular Properties

Compound Name[6,8-diethyl-9-methyl-1-(methylamino)dodec-7-en-4-yl]-trimethylazanium
PubChem CID123160812
Molecular FormulaC21H45N2+
Molecular Weight325.61 g/mol
Exact Mass325.36
IUPAC Name[6,8-diethyl-9-methyl-1-(methylamino)dodec-7-en-4-yl]-trimethylazanium
SMILESCCCC(C)C(=CC(CC)CC(CCCNC)[N+](C)(C)C)CC
InChIInChI=1S/C21H45N2/c1-9-13-18(4)20(11-3)16-19(10-2)17-21(23(6,7)8)14-12-15-22-5/h16,18-19,21-22H,9-15,17H2,1-8H3/q+1
InChIKeyCRLNIITVHDGTOK-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.61
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6,8-diethyl-9-methyl-1-(methylamino)dodec-7-en-4-yl]-trimethylazanium?
The IUPAC name of [6,8-diethyl-9-methyl-1-(methylamino)dodec-7-en-4-yl]-trimethylazanium (CID 123160812) is [6,8-diethyl-9-methyl-1-(methylamino)dodec-7-en-4-yl]-trimethylazanium.
What is the SMILES notation for [6,8-diethyl-9-methyl-1-(methylamino)dodec-7-en-4-yl]-trimethylazanium?
The canonical SMILES for [6,8-diethyl-9-methyl-1-(methylamino)dodec-7-en-4-yl]-trimethylazanium is CCCC(C)C(=CC(CC)CC(CCCNC)[N+](C)(C)C)CC.
What is the InChIKey of [6,8-diethyl-9-methyl-1-(methylamino)dodec-7-en-4-yl]-trimethylazanium?
The InChIKey is CRLNIITVHDGTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N2/c1-9-13-18(4)20(11-3)16-19(10-2)17-21(23(6,7)8)14-12-15-22-5/h16,18-19,21-22H,9-15,17H2,1-8H3/q+1.
What are the key properties of [6,8-diethyl-9-methyl-1-(methylamino)dodec-7-en-4-yl]-trimethylazanium?
[6,8-diethyl-9-methyl-1-(methylamino)dodec-7-en-4-yl]-trimethylazanium has a molecular weight of 325.61 g/mol, XLogP of 5.25, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [6,8-diethyl-9-methyl-1-(methylamino)dodec-7-en-4-yl]-trimethylazanium is sourced from PubChem (CID 123160812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).