N'-(3-aminopropyl)-N'-tetratriacontan-16-ylpropane-1,3-diamine

C40H85N3 — CID 88511358

IUPACN'-(3-aminopropyl)-N'-tetratriacontan-16-ylpropane-1,3-diamine
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)N(CCCN)CCCN
InChIInChI=1S/C40H85N3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35-40(43(38-32-36-41)39-33-37-42)34-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h40H,3-39,41-42H2,1-2H3
InChIKeyDFAMTZNLOSEKHH-UHFFFAOYSA-N
MW608.14 g/mol
LogP12.49
Rot. Bonds38

About N'-(3-aminopropyl)-N'-tetratriacontan-16-ylpropane-1,3-diamine

N'-(3-aminopropyl)-N'-tetratriacontan-16-ylpropane-1,3-diamine (PubChem CID 88511358) has the molecular formula C40H85N3 and a molecular weight of 608.14 g/mol. Its IUPAC name is N'-(3-aminopropyl)-N'-tetratriacontan-16-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-aminopropyl)-N'-tetratriacontan-16-ylpropane-1,3-diamine
PubChem CID88511358
Molecular FormulaC40H85N3
Molecular Weight608.14 g/mol
Exact Mass607.67
IUPAC NameN'-(3-aminopropyl)-N'-tetratriacontan-16-ylpropane-1,3-diamine
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)N(CCCN)CCCN
InChIInChI=1S/C40H85N3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35-40(43(38-32-36-41)39-33-37-42)34-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h40H,3-39,41-42H2,1-2H3
InChIKeyDFAMTZNLOSEKHH-UHFFFAOYSA-N
XLogP12.49
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.14
LogP ≤ 512.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibutyltridecan-4-amine
CID 139649762
N,N-dibutyldocosan-4-amine;hydrochloride
CID 88809757
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CID 63760495
2-N,2-N-bis(3-methylbutyl)nonane-1,2-diamine
CID 107869547
2-[decan-4-yl(2-hydroxyethyl)amino]ethanol
CID 169095504
N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine
CID 170756701
2-N,2-N-diethyloctadecane-1,2-diamine
CID 142627498
2-N,2-N-bis(3-methylbutyl)heptane-1,2-diamine
CID 107869478
N,N-diethyltridecan-4-amine
CID 159822270
2-N,2-N-bis(2-ethoxyethyl)octane-1,2-diamine
CID 82965560
2-[dodecyl(2-hydroxyethyl)amino]tetracosan-1-ol
CID 157153844
octadecane-1,5-diamine
CID 154229011

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-N'-tetratriacontan-16-ylpropane-1,3-diamine?
The IUPAC name of N'-(3-aminopropyl)-N'-tetratriacontan-16-ylpropane-1,3-diamine (CID 88511358) is N'-(3-aminopropyl)-N'-tetratriacontan-16-ylpropane-1,3-diamine.
What is the SMILES notation for N'-(3-aminopropyl)-N'-tetratriacontan-16-ylpropane-1,3-diamine?
The canonical SMILES for N'-(3-aminopropyl)-N'-tetratriacontan-16-ylpropane-1,3-diamine is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)N(CCCN)CCCN.
What is the InChIKey of N'-(3-aminopropyl)-N'-tetratriacontan-16-ylpropane-1,3-diamine?
The InChIKey is DFAMTZNLOSEKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H85N3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35-40(43(38-32-36-41)39-33-37-42)34-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h40H,3-39,41-42H2,1-2H3.
What are the key properties of N'-(3-aminopropyl)-N'-tetratriacontan-16-ylpropane-1,3-diamine?
N'-(3-aminopropyl)-N'-tetratriacontan-16-ylpropane-1,3-diamine has a molecular weight of 608.14 g/mol, XLogP of 12.49, 38 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-N'-tetratriacontan-16-ylpropane-1,3-diamine is sourced from PubChem (CID 88511358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).