3-[4-butyl-5-[[3-butyl-5-(2-carboxyethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]propyl-trimethylazanium

C26H42N3O2+ — CID 91598484

IUPAC3-[4-butyl-5-[[3-butyl-5-(2-carboxyethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]propyl-trimethylazanium
SMILESCCCCc1cc(CCC[N+](C)(C)C)[nH]c1C=c1[nH]c(=CCC(=O)O)cc1CCCC
InChIInChI=1S/C26H41N3O2/c1-6-8-11-20-17-22(13-10-16-29(3,4)5)27-24(20)19-25-21(12-9-7-2)18-23(28-25)14-15-26(30)31/h14,17-19,27-28H,6-13,15-16H2,1-5H3/p+1
InChIKeyVHZFGMLUGVHBFB-UHFFFAOYSA-O
MW428.64 g/mol
LogP3.75
Rot. Bonds13

About 3-[4-butyl-5-[[3-butyl-5-(2-carboxyethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]propyl-trimethylazanium

3-[4-butyl-5-[[3-butyl-5-(2-carboxyethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]propyl-trimethylazanium (PubChem CID 91598484) has the molecular formula C26H42N3O2+ and a molecular weight of 428.64 g/mol. Its IUPAC name is 3-[4-butyl-5-[[3-butyl-5-(2-carboxyethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[4-butyl-5-[[3-butyl-5-(2-carboxyethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]propyl-trimethylazanium
PubChem CID91598484
Molecular FormulaC26H42N3O2+
Molecular Weight428.64 g/mol
Exact Mass428.33
IUPAC Name3-[4-butyl-5-[[3-butyl-5-(2-carboxyethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]propyl-trimethylazanium
SMILESCCCCc1cc(CCC[N+](C)(C)C)[nH]c1C=c1[nH]c(=CCC(=O)O)cc1CCCC
InChIInChI=1S/C26H41N3O2/c1-6-8-11-20-17-22(13-10-16-29(3,4)5)27-24(20)19-25-21(12-9-7-2)18-23(28-25)14-15-26(30)31/h14,17-19,27-28H,6-13,15-16H2,1-5H3/p+1
InChIKeyVHZFGMLUGVHBFB-UHFFFAOYSA-O
XLogP3.75
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[4-butyl-5-[[3-butyl-5-(2-carboxyethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]propyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-butyl-5-[[3-butyl-5-(2-carboxyethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]propyl-trimethylazanium?
The IUPAC name of 3-[4-butyl-5-[[3-butyl-5-(2-carboxyethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]propyl-trimethylazanium (CID 91598484) is 3-[4-butyl-5-[[3-butyl-5-(2-carboxyethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]propyl-trimethylazanium.
What is the SMILES notation for 3-[4-butyl-5-[[3-butyl-5-(2-carboxyethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]propyl-trimethylazanium?
The canonical SMILES for 3-[4-butyl-5-[[3-butyl-5-(2-carboxyethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]propyl-trimethylazanium is CCCCc1cc(CCC[N+](C)(C)C)[nH]c1C=c1[nH]c(=CCC(=O)O)cc1CCCC.
What is the InChIKey of 3-[4-butyl-5-[[3-butyl-5-(2-carboxyethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]propyl-trimethylazanium?
The InChIKey is VHZFGMLUGVHBFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H41N3O2/c1-6-8-11-20-17-22(13-10-16-29(3,4)5)27-24(20)19-25-21(12-9-7-2)18-23(28-25)14-15-26(30)31/h14,17-19,27-28H,6-13,15-16H2,1-5H3/p+1.
What are the key properties of 3-[4-butyl-5-[[3-butyl-5-(2-carboxyethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]propyl-trimethylazanium?
3-[4-butyl-5-[[3-butyl-5-(2-carboxyethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]propyl-trimethylazanium has a molecular weight of 428.64 g/mol, XLogP of 3.75, 13 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-butyl-5-[[3-butyl-5-(2-carboxyethylidene)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]propyl-trimethylazanium is sourced from PubChem (CID 91598484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).