[(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium

C37H72NO2+ — CID 87390525

IUPAC[(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCCCCCCCC)(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C37H71NO2/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37(36(39)40,38(3,4)5)34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21H,6-13,15,17-19,22-35H2,1-5H3/p+1/b16-14-,21-20-
InChIKeyGRLLWZVJFPECKH-AKMCNLDWSA-O
MW562.99 g/mol
LogP11.81
Rot. Bonds30

About [(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium

[(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium (PubChem CID 87390525) has the molecular formula C37H72NO2+ and a molecular weight of 562.99 g/mol. Its IUPAC name is [(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium.

Molecular Properties

Compound Name[(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium
PubChem CID87390525
Molecular FormulaC37H72NO2+
Molecular Weight562.99 g/mol
Exact Mass562.56
IUPAC Name[(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCCCCCCCC)(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C37H71NO2/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37(36(39)40,38(3,4)5)34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21H,6-13,15,17-19,22-35H2,1-5H3/p+1/b16-14-,21-20-
InChIKeyGRLLWZVJFPECKH-AKMCNLDWSA-O
XLogP11.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.99
LogP ≤ 511.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium 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

4-carboxyhexadecan-4-yl(trimethyl)azanium
CID 19607298
2-methyl-2-octadeca-9,12-dienylpropanedioic acid
CID 173462523
(11Z,14Z)-2-amino-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoic acid
CID 146620095
2,2-dimethylicosa-5,8,11,14-tetraenoic acid
CID 54277636
(9Z,12Z)-octadeca-9,12-dienoic acid;sulfane
CID 174831217
4-carboxynon-1-en-4-yl(trimethyl)azanium
CID 87843000
carbonic acid;(Z)-octadec-9-ene
CID 87599003
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(8Z,11Z,14Z,17Z,20Z)-hexacosa-8,11,14,17,20-pentaenoic acid
CID 52921820
(8E,11E)-octadeca-8,11-dienoic acid
CID 5312487

Frequently Asked Questions

What is the IUPAC name of [(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium?
The IUPAC name of [(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium (CID 87390525) is [(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium.
What is the SMILES notation for [(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium?
The canonical SMILES for [(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCCCCCCCC)(C(=O)O)[N+](C)(C)C.
What is the InChIKey of [(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium?
The InChIKey is GRLLWZVJFPECKH-AKMCNLDWSA-O. The full InChI is InChI=1S/C37H71NO2/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37(36(39)40,38(3,4)5)34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21H,6-13,15,17-19,22-35H2,1-5H3/p+1/b16-14-,21-20-.
What are the key properties of [(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium?
[(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium has a molecular weight of 562.99 g/mol, XLogP of 11.81, 30 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium is sourced from PubChem (CID 87390525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).