(12Z,15Z)-2-nonylhenicosa-12,15-dien-1-amine

C30H59N — CID 87171499

IUPAC(12Z,15Z)-2-nonylhenicosa-12,15-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CN)CCCCCCCCC
InChIInChI=1S/C30H59N/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-30(29-31)27-25-23-21-10-8-6-4-2/h11-12,14-15,30H,3-10,13,16-29,31H2,1-2H3/b12-11-,15-14-
InChIKeyDNQLCHGNWGEMHC-HDXUUTQWSA-N
MW433.81 g/mol
LogP10.30
Rot. Bonds25

About (12Z,15Z)-2-nonylhenicosa-12,15-dien-1-amine

(12Z,15Z)-2-nonylhenicosa-12,15-dien-1-amine (PubChem CID 87171499) has the molecular formula C30H59N and a molecular weight of 433.81 g/mol. Its IUPAC name is (12Z,15Z)-2-nonylhenicosa-12,15-dien-1-amine.

Molecular Properties

Compound Name(12Z,15Z)-2-nonylhenicosa-12,15-dien-1-amine
PubChem CID87171499
Molecular FormulaC30H59N
Molecular Weight433.81 g/mol
Exact Mass433.46
IUPAC Name(12Z,15Z)-2-nonylhenicosa-12,15-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CN)CCCCCCCCC
InChIInChI=1S/C30H59N/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-30(29-31)27-25-23-21-10-8-6-4-2/h11-12,14-15,30H,3-10,13,16-29,31H2,1-2H3/b12-11-,15-14-
InChIKeyDNQLCHGNWGEMHC-HDXUUTQWSA-N
XLogP10.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.81
LogP ≤ 510.30
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'}

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Frequently Asked Questions

What is the IUPAC name of (12Z,15Z)-2-nonylhenicosa-12,15-dien-1-amine?
The IUPAC name of (12Z,15Z)-2-nonylhenicosa-12,15-dien-1-amine (CID 87171499) is (12Z,15Z)-2-nonylhenicosa-12,15-dien-1-amine.
What is the SMILES notation for (12Z,15Z)-2-nonylhenicosa-12,15-dien-1-amine?
The canonical SMILES for (12Z,15Z)-2-nonylhenicosa-12,15-dien-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCCC(CN)CCCCCCCCC.
What is the InChIKey of (12Z,15Z)-2-nonylhenicosa-12,15-dien-1-amine?
The InChIKey is DNQLCHGNWGEMHC-HDXUUTQWSA-N. The full InChI is InChI=1S/C30H59N/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-30(29-31)27-25-23-21-10-8-6-4-2/h11-12,14-15,30H,3-10,13,16-29,31H2,1-2H3/b12-11-,15-14-.
What are the key properties of (12Z,15Z)-2-nonylhenicosa-12,15-dien-1-amine?
(12Z,15Z)-2-nonylhenicosa-12,15-dien-1-amine has a molecular weight of 433.81 g/mol, XLogP of 10.30, 25 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,15Z)-2-nonylhenicosa-12,15-dien-1-amine is sourced from PubChem (CID 87171499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).