1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium

C21H42N2O2 — CID 20981591

IUPAC1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(CC)[NH2+][O-]
InChIInChI=1S/C21H42N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)22-20(4-2)23-25/h11-12,20H,3-10,13-19,23H2,1-2H3,(H,22,24)/b12-11-
InChIKeyUTQNUZLHJOYRJN-QXMHVHEDSA-N
MW354.58 g/mol
LogP4.94
Rot. Bonds18

About 1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium

1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium (PubChem CID 20981591) has the molecular formula C21H42N2O2 and a molecular weight of 354.58 g/mol. Its IUPAC name is 1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium.

Molecular Properties

Compound Name1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium
PubChem CID20981591
Molecular FormulaC21H42N2O2
Molecular Weight354.58 g/mol
Exact Mass354.32
IUPAC Name1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(CC)[NH2+][O-]
InChIInChI=1S/C21H42N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)22-20(4-2)23-25/h11-12,20H,3-10,13-19,23H2,1-2H3,(H,22,24)/b12-11-
InChIKeyUTQNUZLHJOYRJN-QXMHVHEDSA-N
XLogP4.94
TPSA68.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.58
LogP ≤ 54.94
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium 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

(Z)-N-(1-hydroxypropyl)octadec-9-enamide
CID 159234063
N-(1-hydroxypropyl)octadec-9-enamide
CID 173100220
N-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide
CID 173446783
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
CID 66509136
N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide
CID 175579262
2-[[(Z)-octadec-9-enoyl]amino]-3-oxobutanoic acid
CID 88607469
(Z)-N-butyloctadec-9-enamide
CID 6436496
N-(4-hydroxyhenicos-14-en-3-yl)tetradecanamide
CID 76712413
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019

Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium?
The IUPAC name of 1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium (CID 20981591) is 1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium.
What is the SMILES notation for 1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium?
The canonical SMILES for 1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium is CCCCCCCC/C=C\CCCCCCCC(=O)NC(CC)[NH2+][O-].
What is the InChIKey of 1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium?
The InChIKey is UTQNUZLHJOYRJN-QXMHVHEDSA-N. The full InChI is InChI=1S/C21H42N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)22-20(4-2)23-25/h11-12,20H,3-10,13-19,23H2,1-2H3,(H,22,24)/b12-11-.
What are the key properties of 1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium?
1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium has a molecular weight of 354.58 g/mol, XLogP of 4.94, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-octadec-9-enoyl]amino]propyl-oxidoazanium is sourced from PubChem (CID 20981591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).