1-[1,9-dimethyl-7-(9-methylheptadeca-10,13-dien-6-yl)-1-azacyclododec-7-en-4-yl]-N-methyl-N-(oxiran-2-ylmethyl)methanamine

C36H66N2O — CID 123713922

IUPAC1-[1,9-dimethyl-7-(9-methylheptadeca-10,13-dien-6-yl)-1-azacyclododec-7-en-4-yl]-N-methyl-N-(oxiran-2-ylmethyl)methanamine
SMILESCCCC=CCC=CC(C)CCC(CCCCC)C1=CC(C)CCCN(C)CCC(CN(C)CC2CO2)CC1
InChIInChI=1S/C36H66N2O/c1-7-9-11-12-13-15-17-31(3)20-22-34(19-14-10-8-2)35-23-21-33(28-38(6)29-36-30-39-36)24-26-37(5)25-16-18-32(4)27-35/h11-12,15,17,27,31-34,36H,7-10,13-14,16,18-26,28-30H2,1-6H3
InChIKeyKFISRKLTLWYZFD-UHFFFAOYSA-N
MW542.94 g/mol
LogP9.31
Rot. Bonds17

About 1-[1,9-dimethyl-7-(9-methylheptadeca-10,13-dien-6-yl)-1-azacyclododec-7-en-4-yl]-N-methyl-N-(oxiran-2-ylmethyl)methanamine

1-[1,9-dimethyl-7-(9-methylheptadeca-10,13-dien-6-yl)-1-azacyclododec-7-en-4-yl]-N-methyl-N-(oxiran-2-ylmethyl)methanamine (PubChem CID 123713922) has the molecular formula C36H66N2O and a molecular weight of 542.94 g/mol. Its IUPAC name is 1-[1,9-dimethyl-7-(9-methylheptadeca-10,13-dien-6-yl)-1-azacyclododec-7-en-4-yl]-N-methyl-N-(oxiran-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[1,9-dimethyl-7-(9-methylheptadeca-10,13-dien-6-yl)-1-azacyclododec-7-en-4-yl]-N-methyl-N-(oxiran-2-ylmethyl)methanamine
PubChem CID123713922
Molecular FormulaC36H66N2O
Molecular Weight542.94 g/mol
Exact Mass542.52
IUPAC Name1-[1,9-dimethyl-7-(9-methylheptadeca-10,13-dien-6-yl)-1-azacyclododec-7-en-4-yl]-N-methyl-N-(oxiran-2-ylmethyl)methanamine
SMILESCCCC=CCC=CC(C)CCC(CCCCC)C1=CC(C)CCCN(C)CCC(CN(C)CC2CO2)CC1
InChIInChI=1S/C36H66N2O/c1-7-9-11-12-13-15-17-31(3)20-22-34(19-14-10-8-2)35-23-21-33(28-38(6)29-36-30-39-36)24-26-37(5)25-16-18-32(4)27-35/h11-12,15,17,27,31-34,36H,7-10,13-14,16,18-26,28-30H2,1-6H3
InChIKeyKFISRKLTLWYZFD-UHFFFAOYSA-N
XLogP9.31
TPSA19.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.94
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1,9-dimethyl-7-(9-methylheptadeca-10,13-dien-6-yl)-1-azacyclododec-7-en-4-yl]-N-methyl-N-(oxiran-2-ylmethyl)methanamine?
The IUPAC name of 1-[1,9-dimethyl-7-(9-methylheptadeca-10,13-dien-6-yl)-1-azacyclododec-7-en-4-yl]-N-methyl-N-(oxiran-2-ylmethyl)methanamine (CID 123713922) is 1-[1,9-dimethyl-7-(9-methylheptadeca-10,13-dien-6-yl)-1-azacyclododec-7-en-4-yl]-N-methyl-N-(oxiran-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[1,9-dimethyl-7-(9-methylheptadeca-10,13-dien-6-yl)-1-azacyclododec-7-en-4-yl]-N-methyl-N-(oxiran-2-ylmethyl)methanamine?
The canonical SMILES for 1-[1,9-dimethyl-7-(9-methylheptadeca-10,13-dien-6-yl)-1-azacyclododec-7-en-4-yl]-N-methyl-N-(oxiran-2-ylmethyl)methanamine is CCCC=CCC=CC(C)CCC(CCCCC)C1=CC(C)CCCN(C)CCC(CN(C)CC2CO2)CC1.
What is the InChIKey of 1-[1,9-dimethyl-7-(9-methylheptadeca-10,13-dien-6-yl)-1-azacyclododec-7-en-4-yl]-N-methyl-N-(oxiran-2-ylmethyl)methanamine?
The InChIKey is KFISRKLTLWYZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66N2O/c1-7-9-11-12-13-15-17-31(3)20-22-34(19-14-10-8-2)35-23-21-33(28-38(6)29-36-30-39-36)24-26-37(5)25-16-18-32(4)27-35/h11-12,15,17,27,31-34,36H,7-10,13-14,16,18-26,28-30H2,1-6H3.
What are the key properties of 1-[1,9-dimethyl-7-(9-methylheptadeca-10,13-dien-6-yl)-1-azacyclododec-7-en-4-yl]-N-methyl-N-(oxiran-2-ylmethyl)methanamine?
1-[1,9-dimethyl-7-(9-methylheptadeca-10,13-dien-6-yl)-1-azacyclododec-7-en-4-yl]-N-methyl-N-(oxiran-2-ylmethyl)methanamine has a molecular weight of 542.94 g/mol, XLogP of 9.31, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,9-dimethyl-7-(9-methylheptadeca-10,13-dien-6-yl)-1-azacyclododec-7-en-4-yl]-N-methyl-N-(oxiran-2-ylmethyl)methanamine is sourced from PubChem (CID 123713922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).