N-[4-(3-methylimidazolidin-4-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine

C45H85N3 — CID 123321552

IUPACN-[4-(3-methylimidazolidin-4-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)NCCCCC1CNCN1C
InChIInChI=1S/C45H85N3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44(47-41-37-36-40-45-42-46-43-48(45)3)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,44-47H,4-11,16-17,22-43H2,1-3H3
InChIKeyBDIXIMBPXLGUIG-UHFFFAOYSA-N
MW668.20 g/mol
LogP13.38
Rot. Bonds36

About N-[4-(3-methylimidazolidin-4-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine

N-[4-(3-methylimidazolidin-4-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine (PubChem CID 123321552) has the molecular formula C45H85N3 and a molecular weight of 668.20 g/mol. Its IUPAC name is N-[4-(3-methylimidazolidin-4-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine.

Molecular Properties

Compound NameN-[4-(3-methylimidazolidin-4-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine
PubChem CID123321552
Molecular FormulaC45H85N3
Molecular Weight668.20 g/mol
Exact Mass667.67
IUPAC NameN-[4-(3-methylimidazolidin-4-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)NCCCCC1CNCN1C
InChIInChI=1S/C45H85N3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44(47-41-37-36-40-45-42-46-43-48(45)3)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,44-47H,4-11,16-17,22-43H2,1-3H3
InChIKeyBDIXIMBPXLGUIG-UHFFFAOYSA-N
XLogP13.38
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.20
LogP ≤ 513.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(3-methylimidazolidin-4-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylimidazolidin-4-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine?
The IUPAC name of N-[4-(3-methylimidazolidin-4-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine (CID 123321552) is N-[4-(3-methylimidazolidin-4-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine.
What is the SMILES notation for N-[4-(3-methylimidazolidin-4-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine?
The canonical SMILES for N-[4-(3-methylimidazolidin-4-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)NCCCCC1CNCN1C.
What is the InChIKey of N-[4-(3-methylimidazolidin-4-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine?
The InChIKey is BDIXIMBPXLGUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H85N3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44(47-41-37-36-40-45-42-46-43-48(45)3)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,44-47H,4-11,16-17,22-43H2,1-3H3.
What are the key properties of N-[4-(3-methylimidazolidin-4-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine?
N-[4-(3-methylimidazolidin-4-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine has a molecular weight of 668.20 g/mol, XLogP of 13.38, 36 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylimidazolidin-4-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine is sourced from PubChem (CID 123321552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).