hexatriacontane-1,1-diamine

C36H76N2 — CID 21495844

IUPAChexatriacontane-1,1-diamine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(N)N
InChIInChI=1S/C36H76N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h36H,2-35,37-38H2,1H3
InChIKeyGDHMKNFZCCOLRI-UHFFFAOYSA-N
MW537.02 g/mol
LogP12.51
Rot. Bonds34

About hexatriacontane-1,1-diamine

hexatriacontane-1,1-diamine (PubChem CID 21495844) has the molecular formula C36H76N2 and a molecular weight of 537.02 g/mol. Its IUPAC name is hexatriacontane-1,1-diamine.

Molecular Properties

Compound Namehexatriacontane-1,1-diamine
PubChem CID21495844
Molecular FormulaC36H76N2
Molecular Weight537.02 g/mol
Exact Mass536.60
IUPAC Namehexatriacontane-1,1-diamine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(N)N
InChIInChI=1S/C36H76N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h36H,2-35,37-38H2,1H3
InChIKeyGDHMKNFZCCOLRI-UHFFFAOYSA-N
XLogP12.51
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 512.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

hexacosane-1,1-diamine
CID 137375175
tetradecane-1,1-diamine;dihydrochloride
CID 21115936
hexane-1,1-diamine;hydrobromide
CID 141245501
heptane-1,1-diamine;octane-1,8-diamine
CID 87723894
nonapentacontan-30-amine
CID 118952570
pentacosan-7-amine
CID 88938409
dodecane-1,1,12,12-tetramine
CID 57282204
hexatriacontane-18,19-diamine
CID 57054547
henicosane-8,14-diamine;dihydrochloride
CID 170909168
tritriacontane-16,17-diamine
CID 57106039
hexadecane-6,7-diamine
CID 57245820
octadecan-9-amine;hydrochloride
CID 19002510

Frequently Asked Questions

What is the IUPAC name of hexatriacontane-1,1-diamine?
The IUPAC name of hexatriacontane-1,1-diamine (CID 21495844) is hexatriacontane-1,1-diamine.
What is the SMILES notation for hexatriacontane-1,1-diamine?
The canonical SMILES for hexatriacontane-1,1-diamine is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(N)N.
What is the InChIKey of hexatriacontane-1,1-diamine?
The InChIKey is GDHMKNFZCCOLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H76N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h36H,2-35,37-38H2,1H3.
What are the key properties of hexatriacontane-1,1-diamine?
hexatriacontane-1,1-diamine has a molecular weight of 537.02 g/mol, XLogP of 12.51, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexatriacontane-1,1-diamine is sourced from PubChem (CID 21495844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).