N'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine

C40H85N3 — CID 88704371

IUPACN'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNCCNCCN
InChIInChI=1S/C40H85N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-42-39-40-43-38-36-41/h42-43H,2-41H2,1H3
InChIKeyOKGPFFCOGLGLOQ-UHFFFAOYSA-N
MW608.14 g/mol
LogP12.41
Rot. Bonds40

About N'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine

N'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine (PubChem CID 88704371) has the molecular formula C40H85N3 and a molecular weight of 608.14 g/mol. Its IUPAC name is N'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine
PubChem CID88704371
Molecular FormulaC40H85N3
Molecular Weight608.14 g/mol
Exact Mass607.67
IUPAC NameN'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNCCNCCN
InChIInChI=1S/C40H85N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-42-39-40-43-38-36-41/h42-43H,2-41H2,1H3
InChIKeyOKGPFFCOGLGLOQ-UHFFFAOYSA-N
XLogP12.41
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.14
LogP ≤ 512.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 18783196
N'-henicosylethane-1,2-diamine
CID 22930907
N-hexylhexan-1-amine;propan-1-amine
CID 87675299
heptan-1-amine;N-nonylnonan-1-amine
CID 175163208
N'-dodecylheptane-1,7-diamine
CID 122537296
hexan-1-amine;N-hexylhexan-1-amine
CID 118077352
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;hexan-1-amine
CID 87602895
N'-pentyltridecane-1,13-diamine
CID 174397381
N,N'-di(nonyl)ethane-1,2-diamine
CID 151189669
N'-nonylpropane-1,3-diamine;hydrochloride
CID 170875320
N'-octadecylpropane-1,3-diamine;dihydrofluoride
CID 174890769
N'-tetradecylbutane-1,4-diamine;hydrochloride
CID 73211859

Frequently Asked Questions

What is the IUPAC name of N'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine (CID 88704371) is N'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNCCNCCN.
What is the InChIKey of N'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine?
The InChIKey is OKGPFFCOGLGLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H85N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-42-39-40-43-38-36-41/h42-43H,2-41H2,1H3.
What are the key properties of N'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine?
N'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine has a molecular weight of 608.14 g/mol, XLogP of 12.41, 40 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 88704371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).