7-methyl-N-[2-(3,5,5-trimethyl-1-propylazepan-3-yl)ethyl]dodec-6-en-2-imine

C27H52N2 — CID 123974890

IUPAC7-methyl-N-[2-(3,5,5-trimethyl-1-propylazepan-3-yl)ethyl]dodec-6-en-2-imine
SMILESCCCCCC(C)=CCCC/C(C)=N/CCC1(C)CN(CCC)CCC(C)(C)C1
InChIInChI=1S/C27H52N2/c1-8-10-11-14-24(3)15-12-13-16-25(4)28-19-17-27(7)22-26(5,6)18-21-29(23-27)20-9-2/h15H,8-14,16-23H2,1-7H3/b24-15?,28-25+
InChIKeySIAAQQPHIMUKLN-XEIDDZFGSA-N
MW404.73 g/mol
LogP8.07
Rot. Bonds13

About 7-methyl-N-[2-(3,5,5-trimethyl-1-propylazepan-3-yl)ethyl]dodec-6-en-2-imine

7-methyl-N-[2-(3,5,5-trimethyl-1-propylazepan-3-yl)ethyl]dodec-6-en-2-imine (PubChem CID 123974890) has the molecular formula C27H52N2 and a molecular weight of 404.73 g/mol. Its IUPAC name is 7-methyl-N-[2-(3,5,5-trimethyl-1-propylazepan-3-yl)ethyl]dodec-6-en-2-imine.

Molecular Properties

Compound Name7-methyl-N-[2-(3,5,5-trimethyl-1-propylazepan-3-yl)ethyl]dodec-6-en-2-imine
PubChem CID123974890
Molecular FormulaC27H52N2
Molecular Weight404.73 g/mol
Exact Mass404.41
IUPAC Name7-methyl-N-[2-(3,5,5-trimethyl-1-propylazepan-3-yl)ethyl]dodec-6-en-2-imine
SMILESCCCCCC(C)=CCCC/C(C)=N/CCC1(C)CN(CCC)CCC(C)(C)C1
InChIInChI=1S/C27H52N2/c1-8-10-11-14-24(3)15-12-13-16-25(4)28-19-17-27(7)22-26(5,6)18-21-29(23-27)20-9-2/h15H,8-14,16-23H2,1-7H3/b24-15?,28-25+
InChIKeySIAAQQPHIMUKLN-XEIDDZFGSA-N
XLogP8.07
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.73
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3-Ethyl-3,4,5-trimethylhept-5-en-2-ylidene)-hexyl-methylazanium
CID 123423893

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[2-(3,5,5-trimethyl-1-propylazepan-3-yl)ethyl]dodec-6-en-2-imine?
The IUPAC name of 7-methyl-N-[2-(3,5,5-trimethyl-1-propylazepan-3-yl)ethyl]dodec-6-en-2-imine (CID 123974890) is 7-methyl-N-[2-(3,5,5-trimethyl-1-propylazepan-3-yl)ethyl]dodec-6-en-2-imine.
What is the SMILES notation for 7-methyl-N-[2-(3,5,5-trimethyl-1-propylazepan-3-yl)ethyl]dodec-6-en-2-imine?
The canonical SMILES for 7-methyl-N-[2-(3,5,5-trimethyl-1-propylazepan-3-yl)ethyl]dodec-6-en-2-imine is CCCCCC(C)=CCCC/C(C)=N/CCC1(C)CN(CCC)CCC(C)(C)C1.
What is the InChIKey of 7-methyl-N-[2-(3,5,5-trimethyl-1-propylazepan-3-yl)ethyl]dodec-6-en-2-imine?
The InChIKey is SIAAQQPHIMUKLN-XEIDDZFGSA-N. The full InChI is InChI=1S/C27H52N2/c1-8-10-11-14-24(3)15-12-13-16-25(4)28-19-17-27(7)22-26(5,6)18-21-29(23-27)20-9-2/h15H,8-14,16-23H2,1-7H3/b24-15?,28-25+.
What are the key properties of 7-methyl-N-[2-(3,5,5-trimethyl-1-propylazepan-3-yl)ethyl]dodec-6-en-2-imine?
7-methyl-N-[2-(3,5,5-trimethyl-1-propylazepan-3-yl)ethyl]dodec-6-en-2-imine has a molecular weight of 404.73 g/mol, XLogP of 8.07, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-[2-(3,5,5-trimethyl-1-propylazepan-3-yl)ethyl]dodec-6-en-2-imine is sourced from PubChem (CID 123974890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).