13-ethylheptacos-14-yn-13-amine

C29H57N — CID 88619588

IUPAC13-ethylheptacos-14-yn-13-amine
SMILESCCCCCCCCCCCCC#CC(N)(CC)CCCCCCCCCCCC
InChIInChI=1S/C29H57N/c1-4-7-9-11-13-15-17-18-20-22-24-26-28-29(30,6-3)27-25-23-21-19-16-14-12-10-8-5-2/h4-25,27,30H2,1-3H3
InChIKeyNXSRCSOJOXOBSC-UHFFFAOYSA-N
MW419.78 g/mol
LogP9.72
Rot. Bonds22

About 13-ethylheptacos-14-yn-13-amine

13-ethylheptacos-14-yn-13-amine (PubChem CID 88619588) has the molecular formula C29H57N and a molecular weight of 419.78 g/mol. Its IUPAC name is 13-ethylheptacos-14-yn-13-amine.

Molecular Properties

Compound Name13-ethylheptacos-14-yn-13-amine
PubChem CID88619588
Molecular FormulaC29H57N
Molecular Weight419.78 g/mol
Exact Mass419.45
IUPAC Name13-ethylheptacos-14-yn-13-amine
SMILESCCCCCCCCCCCCC#CC(N)(CC)CCCCCCCCCCCC
InChIInChI=1S/C29H57N/c1-4-7-9-11-13-15-17-18-20-22-24-26-28-29(30,6-3)27-25-23-21-19-16-14-12-10-8-5-2/h4-25,27,30H2,1-3H3
InChIKeyNXSRCSOJOXOBSC-UHFFFAOYSA-N
XLogP9.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.78
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 13-ethylheptacos-14-yn-13-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

1,1,1-trifluoroundec-2-yne
CID 87327647
henicos-8-yne
CID 22224321
6-methyltridec-7-yn-6-ol
CID 10353086
2,2,3,3-tetramethyldodec-4-yne
CID 123959581
hexadeca-3,9-diyne
CID 54568863
hexacos-3-yne
CID 22223851
nonacos-1-yn-1-amine
CID 87460999
tricos-1-yn-1-amine
CID 87460820
3-ethylnonadecan-3-amine
CID 19028625
triacont-1-yn-1-amine
CID 87461084
11-decylhenicosan-11-amine
CID 19847882
nonacos-4-yne
CID 22223961

Frequently Asked Questions

What is the IUPAC name of 13-ethylheptacos-14-yn-13-amine?
The IUPAC name of 13-ethylheptacos-14-yn-13-amine (CID 88619588) is 13-ethylheptacos-14-yn-13-amine.
What is the SMILES notation for 13-ethylheptacos-14-yn-13-amine?
The canonical SMILES for 13-ethylheptacos-14-yn-13-amine is CCCCCCCCCCCCC#CC(N)(CC)CCCCCCCCCCCC.
What is the InChIKey of 13-ethylheptacos-14-yn-13-amine?
The InChIKey is NXSRCSOJOXOBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N/c1-4-7-9-11-13-15-17-18-20-22-24-26-28-29(30,6-3)27-25-23-21-19-16-14-12-10-8-5-2/h4-25,27,30H2,1-3H3.
What are the key properties of 13-ethylheptacos-14-yn-13-amine?
13-ethylheptacos-14-yn-13-amine has a molecular weight of 419.78 g/mol, XLogP of 9.72, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethylheptacos-14-yn-13-amine is sourced from PubChem (CID 88619588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).