N'-heptatriaconta-6,9,28,31-tetraen-19-yl-2-methyliminobutane-1,4-diamine

C42H79N3 — CID 123916330

IUPACN'-heptatriaconta-6,9,28,31-tetraen-19-yl-2-methyliminobutane-1,4-diamine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)NCC/C(CN)=N/C
InChIInChI=1S/C42H79N3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(45-39-38-42(40-43)44-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41,45H,4-11,16-17,22-40,43H2,1-3H3/b14-12?,15-13?,20-18?,21-19?,44-42-
InChIKeyFBAXZQUVWHOXDS-MUVNYMTISA-N
MW626.11 g/mol
LogP12.77
Rot. Bonds35

About N'-heptatriaconta-6,9,28,31-tetraen-19-yl-2-methyliminobutane-1,4-diamine

N'-heptatriaconta-6,9,28,31-tetraen-19-yl-2-methyliminobutane-1,4-diamine (PubChem CID 123916330) has the molecular formula C42H79N3 and a molecular weight of 626.11 g/mol. Its IUPAC name is N'-heptatriaconta-6,9,28,31-tetraen-19-yl-2-methyliminobutane-1,4-diamine.

Molecular Properties

Compound NameN'-heptatriaconta-6,9,28,31-tetraen-19-yl-2-methyliminobutane-1,4-diamine
PubChem CID123916330
Molecular FormulaC42H79N3
Molecular Weight626.11 g/mol
Exact Mass625.63
IUPAC NameN'-heptatriaconta-6,9,28,31-tetraen-19-yl-2-methyliminobutane-1,4-diamine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)NCC/C(CN)=N/C
InChIInChI=1S/C42H79N3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(45-39-38-42(40-43)44-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41,45H,4-11,16-17,22-40,43H2,1-3H3/b14-12?,15-13?,20-18?,21-19?,44-42-
InChIKeyFBAXZQUVWHOXDS-MUVNYMTISA-N
XLogP12.77
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.11
LogP ≤ 512.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-heptatriaconta-6,9,28,31-tetraen-19-yl-2-methyliminobutane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9E)-2-methyl-1-azacycloheptadec-9-ene
CID 22627816
N-ethyloctadec-13-en-2-amine
CID 53713087
N-butyltetradec-11-en-2-amine
CID 53759299
N-butylhexadec-11-en-2-amine
CID 53879734
6-N-octadec-9-enylhexane-1,3,6-triamine
CID 53881719
N-propylhexadec-9-en-2-amine
CID 53888146
1-N-octadec-9-enylbutane-1,3-diamine
CID 53946162
N-butyltetradec-9-en-2-amine
CID 54072024
1-N-octadec-9-enylpentane-1,3-diamine
CID 54167850
2-Methyl-1-azacycloheptadec-9-ene
CID 54271463
N'-octadec-9-enyltriacontane-1,30-diamine
CID 54335398
N-propylnonadec-10-en-3-amine
CID 54429388

Frequently Asked Questions

What is the IUPAC name of N'-heptatriaconta-6,9,28,31-tetraen-19-yl-2-methyliminobutane-1,4-diamine?
The IUPAC name of N'-heptatriaconta-6,9,28,31-tetraen-19-yl-2-methyliminobutane-1,4-diamine (CID 123916330) is N'-heptatriaconta-6,9,28,31-tetraen-19-yl-2-methyliminobutane-1,4-diamine.
What is the SMILES notation for N'-heptatriaconta-6,9,28,31-tetraen-19-yl-2-methyliminobutane-1,4-diamine?
The canonical SMILES for N'-heptatriaconta-6,9,28,31-tetraen-19-yl-2-methyliminobutane-1,4-diamine is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)NCC/C(CN)=N/C.
What is the InChIKey of N'-heptatriaconta-6,9,28,31-tetraen-19-yl-2-methyliminobutane-1,4-diamine?
The InChIKey is FBAXZQUVWHOXDS-MUVNYMTISA-N. The full InChI is InChI=1S/C42H79N3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(45-39-38-42(40-43)44-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41,45H,4-11,16-17,22-40,43H2,1-3H3/b14-12?,15-13?,20-18?,21-19?,44-42-.
What are the key properties of N'-heptatriaconta-6,9,28,31-tetraen-19-yl-2-methyliminobutane-1,4-diamine?
N'-heptatriaconta-6,9,28,31-tetraen-19-yl-2-methyliminobutane-1,4-diamine has a molecular weight of 626.11 g/mol, XLogP of 12.77, 35 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-heptatriaconta-6,9,28,31-tetraen-19-yl-2-methyliminobutane-1,4-diamine is sourced from PubChem (CID 123916330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).