3-N,3-N-dimethylhenicosane-1,3,4-triamine

C23H51N3 — CID 87930078

IUPAC3-N,3-N-dimethylhenicosane-1,3,4-triamine
SMILESCCCCCCCCCCCCCCCCCC(N)C(CCN)N(C)C
InChIInChI=1S/C23H51N3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23(20-21-24)26(2)3/h22-23H,4-21,24-25H2,1-3H3
InChIKeyWSOHTNVDCPKREI-UHFFFAOYSA-N
MW369.68 g/mol
LogP5.85
Rot. Bonds20

About 3-N,3-N-dimethylhenicosane-1,3,4-triamine

3-N,3-N-dimethylhenicosane-1,3,4-triamine (PubChem CID 87930078) has the molecular formula C23H51N3 and a molecular weight of 369.68 g/mol. Its IUPAC name is 3-N,3-N-dimethylhenicosane-1,3,4-triamine.

Molecular Properties

Compound Name3-N,3-N-dimethylhenicosane-1,3,4-triamine
PubChem CID87930078
Molecular FormulaC23H51N3
Molecular Weight369.68 g/mol
Exact Mass369.41
IUPAC Name3-N,3-N-dimethylhenicosane-1,3,4-triamine
SMILESCCCCCCCCCCCCCCCCCC(N)C(CCN)N(C)C
InChIInChI=1S/C23H51N3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23(20-21-24)26(2)3/h22-23H,4-21,24-25H2,1-3H3
InChIKeyWSOHTNVDCPKREI-UHFFFAOYSA-N
XLogP5.85
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.68
LogP ≤ 55.85
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

nonane-1,3,4-triamine
CID 140867802
hexadecane-6,7-diamine
CID 57245820
tritriacontane-16,17-diamine
CID 57106039
hexatriacontane-18,19-diamine
CID 57054547
1-N,1-N,2-N,2-N-tetramethyloctane-1,2,3,8-tetramine
CID 88835277
3-N,3-N,4-N,4-N-tetramethylhexane-1,3,4,6-tetramine
CID 57125116
hexadecane-4,5-diamine
CID 57310882
3-methyldecan-4-amine
CID 63719252
9-nonylheptacosane-1,10-diamine;dihydrofluoride
CID 174769166
(3R)-2-methylundecan-3-amine
CID 167260316
nonadecane-1,13-diamine
CID 102135569
3-octadecyldocosan-1-amine
CID 175605892

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dimethylhenicosane-1,3,4-triamine?
The IUPAC name of 3-N,3-N-dimethylhenicosane-1,3,4-triamine (CID 87930078) is 3-N,3-N-dimethylhenicosane-1,3,4-triamine.
What is the SMILES notation for 3-N,3-N-dimethylhenicosane-1,3,4-triamine?
The canonical SMILES for 3-N,3-N-dimethylhenicosane-1,3,4-triamine is CCCCCCCCCCCCCCCCCC(N)C(CCN)N(C)C.
What is the InChIKey of 3-N,3-N-dimethylhenicosane-1,3,4-triamine?
The InChIKey is WSOHTNVDCPKREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H51N3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23(20-21-24)26(2)3/h22-23H,4-21,24-25H2,1-3H3.
What are the key properties of 3-N,3-N-dimethylhenicosane-1,3,4-triamine?
3-N,3-N-dimethylhenicosane-1,3,4-triamine has a molecular weight of 369.68 g/mol, XLogP of 5.85, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dimethylhenicosane-1,3,4-triamine is sourced from PubChem (CID 87930078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).