N-iodo-12,17-dipentyloctacosan-1-amine

C38H78IN — CID 166964712

IUPACN-iodo-12,17-dipentyloctacosan-1-amine
SMILESCCCCCCCCCCCC(CCCCC)CCCCC(CCCCC)CCCCCCCCCCCNI
InChIInChI=1S/C38H78IN/c1-4-7-10-11-12-14-17-20-25-32-37(30-23-8-5-2)34-27-28-35-38(31-24-9-6-3)33-26-21-18-15-13-16-19-22-29-36-40-39/h37-38,40H,4-36H2,1-3H3
InChIKeyWYSKPQMPWVEJAZ-UHFFFAOYSA-N
MW675.95 g/mol
LogP14.70
Rot. Bonds35

About N-iodo-12,17-dipentyloctacosan-1-amine

N-iodo-12,17-dipentyloctacosan-1-amine (PubChem CID 166964712) has the molecular formula C38H78IN and a molecular weight of 675.95 g/mol. Its IUPAC name is N-iodo-12,17-dipentyloctacosan-1-amine.

Molecular Properties

Compound NameN-iodo-12,17-dipentyloctacosan-1-amine
PubChem CID166964712
Molecular FormulaC38H78IN
Molecular Weight675.95 g/mol
Exact Mass675.52
IUPAC NameN-iodo-12,17-dipentyloctacosan-1-amine
SMILESCCCCCCCCCCCC(CCCCC)CCCCC(CCCCC)CCCCCCCCCCCNI
InChIInChI=1S/C38H78IN/c1-4-7-10-11-12-14-17-20-25-32-37(30-23-8-5-2)34-27-28-35-38(31-24-9-6-3)33-26-21-18-15-13-16-19-22-29-36-40-39/h37-38,40H,4-36H2,1-3H3
InChIKeyWYSKPQMPWVEJAZ-UHFFFAOYSA-N
XLogP14.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.95
LogP ≤ 514.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze N-iodo-12,17-dipentyloctacosan-1-amine 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

N-iodooctan-1-amine
CID 90266346
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833
6-pentyldocosane
CID 90762104
20,26-di(heptadecyl)pentatetracontane
CID 102213068
7-pentylpentacosane
CID 91214353

Frequently Asked Questions

What is the IUPAC name of N-iodo-12,17-dipentyloctacosan-1-amine?
The IUPAC name of N-iodo-12,17-dipentyloctacosan-1-amine (CID 166964712) is N-iodo-12,17-dipentyloctacosan-1-amine.
What is the SMILES notation for N-iodo-12,17-dipentyloctacosan-1-amine?
The canonical SMILES for N-iodo-12,17-dipentyloctacosan-1-amine is CCCCCCCCCCCC(CCCCC)CCCCC(CCCCC)CCCCCCCCCCCNI.
What is the InChIKey of N-iodo-12,17-dipentyloctacosan-1-amine?
The InChIKey is WYSKPQMPWVEJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78IN/c1-4-7-10-11-12-14-17-20-25-32-37(30-23-8-5-2)34-27-28-35-38(31-24-9-6-3)33-26-21-18-15-13-16-19-22-29-36-40-39/h37-38,40H,4-36H2,1-3H3.
What are the key properties of N-iodo-12,17-dipentyloctacosan-1-amine?
N-iodo-12,17-dipentyloctacosan-1-amine has a molecular weight of 675.95 g/mol, XLogP of 14.70, 35 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-12,17-dipentyloctacosan-1-amine is sourced from PubChem (CID 166964712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).