14-methyl-5,6,7,8,9,10,11,12,13-nona(propylidene)heptadeca-3,14-dien-4-amine

C45H71N — CID 141248005

IUPAC14-methyl-5,6,7,8,9,10,11,12,13-nona(propylidene)heptadeca-3,14-dien-4-amine
SMILESCCC=C(C)C(=CCC)C(=CCC)C(=CCC)C(=CCC)C(=CCC)C(=CCC)C(=CCC)C(=CCC)C(=CCC)C(N)=CCC
InChIInChI=1S/C45H71N/c1-13-24-35(12)36(25-14-2)37(26-15-3)38(27-16-4)39(28-17-5)40(29-18-6)41(30-19-7)42(31-20-8)43(32-21-9)44(33-22-10)45(46)34-23-11/h24-34H,13-23,46H2,1-12H3
InChIKeyXGNQLMLLKDXQFB-UHFFFAOYSA-N
MW626.07 g/mol
LogP14.62
Rot. Bonds21

About 14-methyl-5,6,7,8,9,10,11,12,13-nona(propylidene)heptadeca-3,14-dien-4-amine

14-methyl-5,6,7,8,9,10,11,12,13-nona(propylidene)heptadeca-3,14-dien-4-amine (PubChem CID 141248005) has the molecular formula C45H71N and a molecular weight of 626.07 g/mol. Its IUPAC name is 14-methyl-5,6,7,8,9,10,11,12,13-nona(propylidene)heptadeca-3,14-dien-4-amine.

Molecular Properties

Compound Name14-methyl-5,6,7,8,9,10,11,12,13-nona(propylidene)heptadeca-3,14-dien-4-amine
PubChem CID141248005
Molecular FormulaC45H71N
Molecular Weight626.07 g/mol
Exact Mass625.56
IUPAC Name14-methyl-5,6,7,8,9,10,11,12,13-nona(propylidene)heptadeca-3,14-dien-4-amine
SMILESCCC=C(C)C(=CCC)C(=CCC)C(=CCC)C(=CCC)C(=CCC)C(=CCC)C(=CCC)C(=CCC)C(=CCC)C(N)=CCC
InChIInChI=1S/C45H71N/c1-13-24-35(12)36(25-14-2)37(26-15-3)38(27-16-4)39(28-17-5)40(29-18-6)41(30-19-7)42(31-20-8)43(32-21-9)44(33-22-10)45(46)34-23-11/h24-34H,13-23,46H2,1-12H3
InChIKeyXGNQLMLLKDXQFB-UHFFFAOYSA-N
XLogP14.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.07
LogP ≤ 514.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-methyl-5,6,7,8,9,10,11,12,13-nona(propylidene)heptadeca-3,14-dien-4-amine?
The IUPAC name of 14-methyl-5,6,7,8,9,10,11,12,13-nona(propylidene)heptadeca-3,14-dien-4-amine (CID 141248005) is 14-methyl-5,6,7,8,9,10,11,12,13-nona(propylidene)heptadeca-3,14-dien-4-amine.
What is the SMILES notation for 14-methyl-5,6,7,8,9,10,11,12,13-nona(propylidene)heptadeca-3,14-dien-4-amine?
The canonical SMILES for 14-methyl-5,6,7,8,9,10,11,12,13-nona(propylidene)heptadeca-3,14-dien-4-amine is CCC=C(C)C(=CCC)C(=CCC)C(=CCC)C(=CCC)C(=CCC)C(=CCC)C(=CCC)C(=CCC)C(=CCC)C(N)=CCC.
What is the InChIKey of 14-methyl-5,6,7,8,9,10,11,12,13-nona(propylidene)heptadeca-3,14-dien-4-amine?
The InChIKey is XGNQLMLLKDXQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H71N/c1-13-24-35(12)36(25-14-2)37(26-15-3)38(27-16-4)39(28-17-5)40(29-18-6)41(30-19-7)42(31-20-8)43(32-21-9)44(33-22-10)45(46)34-23-11/h24-34H,13-23,46H2,1-12H3.
What are the key properties of 14-methyl-5,6,7,8,9,10,11,12,13-nona(propylidene)heptadeca-3,14-dien-4-amine?
14-methyl-5,6,7,8,9,10,11,12,13-nona(propylidene)heptadeca-3,14-dien-4-amine has a molecular weight of 626.07 g/mol, XLogP of 14.62, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-5,6,7,8,9,10,11,12,13-nona(propylidene)heptadeca-3,14-dien-4-amine is sourced from PubChem (CID 141248005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).