(Z)-N-(3,3-diaminobutyl)octadec-9-en-17-ynamide

C22H41N3O — CID 145163611

IUPAC(Z)-N-(3,3-diaminobutyl)octadec-9-en-17-ynamide
SMILESC#CCCCCCC/C=C\CCCCCCCC(=O)NCCC(C)(N)N
InChIInChI=1S/C22H41N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)25-20-19-22(2,23)24/h1,10-11H,4-9,12-20,23-24H2,2H3,(H,25,26)/b11-10-
InChIKeyFIXMBWMLNGLWNP-KHPPLWFESA-N
MW363.59 g/mol
LogP4.39
Rot. Bonds17

About (Z)-N-(3,3-diaminobutyl)octadec-9-en-17-ynamide

(Z)-N-(3,3-diaminobutyl)octadec-9-en-17-ynamide (PubChem CID 145163611) has the molecular formula C22H41N3O and a molecular weight of 363.59 g/mol. Its IUPAC name is (Z)-N-(3,3-diaminobutyl)octadec-9-en-17-ynamide.

Molecular Properties

Compound Name(Z)-N-(3,3-diaminobutyl)octadec-9-en-17-ynamide
PubChem CID145163611
Molecular FormulaC22H41N3O
Molecular Weight363.59 g/mol
Exact Mass363.32
IUPAC Name(Z)-N-(3,3-diaminobutyl)octadec-9-en-17-ynamide
SMILESC#CCCCCCC/C=C\CCCCCCCC(=O)NCCC(C)(N)N
InChIInChI=1S/C22H41N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)25-20-19-22(2,23)24/h1,10-11H,4-9,12-20,23-24H2,2H3,(H,25,26)/b11-10-
InChIKeyFIXMBWMLNGLWNP-KHPPLWFESA-N
XLogP4.39
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.59
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-N-(3,3-diaminobutyl)octadec-9-en-17-ynamide 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

N,N'-bis(prop-2-ynyl)octadec-9-enediamide
CID 90949780
N,N'-bis(prop-2-ynyl)icos-10-enediamide;ethane
CID 143956023
6-amino-N-hex-5-ynyl-4,4-dimethylhexanamide
CID 106213131
N-but-3-ynylhex-5-ynamide
CID 10630847
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-(5-hydroxy-2,2-dimethylpentyl)hept-6-ynamide
CID 113349837
ethyl 4-(hept-6-ynoylamino)butanoate
CID 103907596
N-methyloct-7-ynamide
CID 175792048
N-(2-hydroxy-2-methylbutyl)hept-6-ynamide
CID 103908911
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
N-tetradecyloctadec-9-enamide
CID 90860718

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3,3-diaminobutyl)octadec-9-en-17-ynamide?
The IUPAC name of (Z)-N-(3,3-diaminobutyl)octadec-9-en-17-ynamide (CID 145163611) is (Z)-N-(3,3-diaminobutyl)octadec-9-en-17-ynamide.
What is the SMILES notation for (Z)-N-(3,3-diaminobutyl)octadec-9-en-17-ynamide?
The canonical SMILES for (Z)-N-(3,3-diaminobutyl)octadec-9-en-17-ynamide is C#CCCCCCC/C=C\CCCCCCCC(=O)NCCC(C)(N)N.
What is the InChIKey of (Z)-N-(3,3-diaminobutyl)octadec-9-en-17-ynamide?
The InChIKey is FIXMBWMLNGLWNP-KHPPLWFESA-N. The full InChI is InChI=1S/C22H41N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)25-20-19-22(2,23)24/h1,10-11H,4-9,12-20,23-24H2,2H3,(H,25,26)/b11-10-.
What are the key properties of (Z)-N-(3,3-diaminobutyl)octadec-9-en-17-ynamide?
(Z)-N-(3,3-diaminobutyl)octadec-9-en-17-ynamide has a molecular weight of 363.59 g/mol, XLogP of 4.39, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3,3-diaminobutyl)octadec-9-en-17-ynamide is sourced from PubChem (CID 145163611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).