1-N-(17,18-dimethylnonadec-10-enyl)-7-methyl-3-(2-methylbutyl)-6-N-(3,3,4-trimethylhexyl)nonane-1,6-diamine

C45H92N2 — CID 91367010

IUPAC1-N-(17,18-dimethylnonadec-10-enyl)-7-methyl-3-(2-methylbutyl)-6-N-(3,3,4-trimethylhexyl)nonane-1,6-diamine
SMILESCCC(C)CC(CCNCCCCCCCCCC=CCCCCCC(C)C(C)C)CCC(NCCC(C)(C)C(C)CC)C(C)CC
InChIInChI=1S/C45H92N2/c1-12-39(6)37-43(30-31-44(40(7)13-2)47-36-33-45(10,11)42(9)14-3)32-35-46-34-28-26-24-22-20-18-16-15-17-19-21-23-25-27-29-41(8)38(4)5/h17,19,38-44,46-47H,12-16,18,20-37H2,1-11H3
InChIKeyNAAMGHKEMCYUGK-UHFFFAOYSA-N
MW661.25 g/mol
LogP14.19
Rot. Bonds34

About 1-N-(17,18-dimethylnonadec-10-enyl)-7-methyl-3-(2-methylbutyl)-6-N-(3,3,4-trimethylhexyl)nonane-1,6-diamine

1-N-(17,18-dimethylnonadec-10-enyl)-7-methyl-3-(2-methylbutyl)-6-N-(3,3,4-trimethylhexyl)nonane-1,6-diamine (PubChem CID 91367010) has the molecular formula C45H92N2 and a molecular weight of 661.25 g/mol. Its IUPAC name is 1-N-(17,18-dimethylnonadec-10-enyl)-7-methyl-3-(2-methylbutyl)-6-N-(3,3,4-trimethylhexyl)nonane-1,6-diamine.

Molecular Properties

Compound Name1-N-(17,18-dimethylnonadec-10-enyl)-7-methyl-3-(2-methylbutyl)-6-N-(3,3,4-trimethylhexyl)nonane-1,6-diamine
PubChem CID91367010
Molecular FormulaC45H92N2
Molecular Weight661.25 g/mol
Exact Mass660.73
IUPAC Name1-N-(17,18-dimethylnonadec-10-enyl)-7-methyl-3-(2-methylbutyl)-6-N-(3,3,4-trimethylhexyl)nonane-1,6-diamine
SMILESCCC(C)CC(CCNCCCCCCCCCC=CCCCCCC(C)C(C)C)CCC(NCCC(C)(C)C(C)CC)C(C)CC
InChIInChI=1S/C45H92N2/c1-12-39(6)37-43(30-31-44(40(7)13-2)47-36-33-45(10,11)42(9)14-3)32-35-46-34-28-26-24-22-20-18-16-15-17-19-21-23-25-27-29-41(8)38(4)5/h17,19,38-44,46-47H,12-16,18,20-37H2,1-11H3
InChIKeyNAAMGHKEMCYUGK-UHFFFAOYSA-N
XLogP14.19
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.25
LogP ≤ 514.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(17,18-dimethylnonadec-10-enyl)-7-methyl-3-(2-methylbutyl)-6-N-(3,3,4-trimethylhexyl)nonane-1,6-diamine?
The IUPAC name of 1-N-(17,18-dimethylnonadec-10-enyl)-7-methyl-3-(2-methylbutyl)-6-N-(3,3,4-trimethylhexyl)nonane-1,6-diamine (CID 91367010) is 1-N-(17,18-dimethylnonadec-10-enyl)-7-methyl-3-(2-methylbutyl)-6-N-(3,3,4-trimethylhexyl)nonane-1,6-diamine.
What is the SMILES notation for 1-N-(17,18-dimethylnonadec-10-enyl)-7-methyl-3-(2-methylbutyl)-6-N-(3,3,4-trimethylhexyl)nonane-1,6-diamine?
The canonical SMILES for 1-N-(17,18-dimethylnonadec-10-enyl)-7-methyl-3-(2-methylbutyl)-6-N-(3,3,4-trimethylhexyl)nonane-1,6-diamine is CCC(C)CC(CCNCCCCCCCCCC=CCCCCCC(C)C(C)C)CCC(NCCC(C)(C)C(C)CC)C(C)CC.
What is the InChIKey of 1-N-(17,18-dimethylnonadec-10-enyl)-7-methyl-3-(2-methylbutyl)-6-N-(3,3,4-trimethylhexyl)nonane-1,6-diamine?
The InChIKey is NAAMGHKEMCYUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H92N2/c1-12-39(6)37-43(30-31-44(40(7)13-2)47-36-33-45(10,11)42(9)14-3)32-35-46-34-28-26-24-22-20-18-16-15-17-19-21-23-25-27-29-41(8)38(4)5/h17,19,38-44,46-47H,12-16,18,20-37H2,1-11H3.
What are the key properties of 1-N-(17,18-dimethylnonadec-10-enyl)-7-methyl-3-(2-methylbutyl)-6-N-(3,3,4-trimethylhexyl)nonane-1,6-diamine?
1-N-(17,18-dimethylnonadec-10-enyl)-7-methyl-3-(2-methylbutyl)-6-N-(3,3,4-trimethylhexyl)nonane-1,6-diamine has a molecular weight of 661.25 g/mol, XLogP of 14.19, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(17,18-dimethylnonadec-10-enyl)-7-methyl-3-(2-methylbutyl)-6-N-(3,3,4-trimethylhexyl)nonane-1,6-diamine is sourced from PubChem (CID 91367010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).