N-[4,5,6,7,8,9,10,11,12,13-deca(ethylidene)hexadeca-2,14-dien-3-yl]ethanimine

C38H53N — CID 141245832

IUPACN-[4,5,6,7,8,9,10,11,12,13-deca(ethylidene)hexadeca-2,14-dien-3-yl]ethanimine
SMILESCC=CC(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)/N=C/C
InChIInChI=1S/C38H53N/c1-14-27-28(15-2)29(16-3)30(17-4)31(18-5)32(19-6)33(20-7)34(21-8)35(22-9)36(23-10)37(24-11)38(25-12)39-26-13/h14-27H,1-13H3/b27-14?,28-15?,29-16?,30-17?,31-18?,32-19?,33-20?,34-21?,35-22?,36-23?,37-24?,38-25?,39-26+
InChIKeyZBUARWPOKHQPFV-TXPKXWRISA-N
MW523.85 g/mol
LogP12.02
Rot. Bonds12

About N-[4,5,6,7,8,9,10,11,12,13-deca(ethylidene)hexadeca-2,14-dien-3-yl]ethanimine

N-[4,5,6,7,8,9,10,11,12,13-deca(ethylidene)hexadeca-2,14-dien-3-yl]ethanimine (PubChem CID 141245832) has the molecular formula C38H53N and a molecular weight of 523.85 g/mol. Its IUPAC name is N-[4,5,6,7,8,9,10,11,12,13-deca(ethylidene)hexadeca-2,14-dien-3-yl]ethanimine.

Molecular Properties

Compound NameN-[4,5,6,7,8,9,10,11,12,13-deca(ethylidene)hexadeca-2,14-dien-3-yl]ethanimine
PubChem CID141245832
Molecular FormulaC38H53N
Molecular Weight523.85 g/mol
Exact Mass523.42
IUPAC NameN-[4,5,6,7,8,9,10,11,12,13-deca(ethylidene)hexadeca-2,14-dien-3-yl]ethanimine
SMILESCC=CC(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)/N=C/C
InChIInChI=1S/C38H53N/c1-14-27-28(15-2)29(16-3)30(17-4)31(18-5)32(19-6)33(20-7)34(21-8)35(22-9)36(23-10)37(24-11)38(25-12)39-26-13/h14-27H,1-13H3/b27-14?,28-15?,29-16?,30-17?,31-18?,32-19?,33-20?,34-21?,35-22?,36-23?,37-24?,38-25?,39-26+
InChIKeyZBUARWPOKHQPFV-TXPKXWRISA-N
XLogP12.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.85
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4,5,6,7,8,9,10,11,12,13-deca(ethylidene)hexadeca-2,14-dien-3-yl]ethanimine?
The IUPAC name of N-[4,5,6,7,8,9,10,11,12,13-deca(ethylidene)hexadeca-2,14-dien-3-yl]ethanimine (CID 141245832) is N-[4,5,6,7,8,9,10,11,12,13-deca(ethylidene)hexadeca-2,14-dien-3-yl]ethanimine.
What is the SMILES notation for N-[4,5,6,7,8,9,10,11,12,13-deca(ethylidene)hexadeca-2,14-dien-3-yl]ethanimine?
The canonical SMILES for N-[4,5,6,7,8,9,10,11,12,13-deca(ethylidene)hexadeca-2,14-dien-3-yl]ethanimine is CC=CC(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)C(=CC)/N=C/C.
What is the InChIKey of N-[4,5,6,7,8,9,10,11,12,13-deca(ethylidene)hexadeca-2,14-dien-3-yl]ethanimine?
The InChIKey is ZBUARWPOKHQPFV-TXPKXWRISA-N. The full InChI is InChI=1S/C38H53N/c1-14-27-28(15-2)29(16-3)30(17-4)31(18-5)32(19-6)33(20-7)34(21-8)35(22-9)36(23-10)37(24-11)38(25-12)39-26-13/h14-27H,1-13H3/b27-14?,28-15?,29-16?,30-17?,31-18?,32-19?,33-20?,34-21?,35-22?,36-23?,37-24?,38-25?,39-26+.
What are the key properties of N-[4,5,6,7,8,9,10,11,12,13-deca(ethylidene)hexadeca-2,14-dien-3-yl]ethanimine?
N-[4,5,6,7,8,9,10,11,12,13-deca(ethylidene)hexadeca-2,14-dien-3-yl]ethanimine has a molecular weight of 523.85 g/mol, XLogP of 12.02, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5,6,7,8,9,10,11,12,13-deca(ethylidene)hexadeca-2,14-dien-3-yl]ethanimine is sourced from PubChem (CID 141245832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).