carboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium

C35H41N2O4S+ — CID 87924094

IUPACcarboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3ccc(C[N+](C)(CC(=O)O)C(=O)Nc4ccccc4)s3)cc2)cc1
InChIInChI=1S/C35H40N2O4S/c1-4-9-27(10-5-2)28-17-19-31(20-18-28)41-25-26-13-15-29(16-14-26)33-22-21-32(42-33)23-37(3,24-34(38)39)35(40)36-30-11-7-6-8-12-30/h6-8,11-22,27H,4-5,9-10,23-25H2,1-3H3,(H-,36,38,39,40)/p+1
InChIKeyBKGDXONSDUKIJU-UHFFFAOYSA-O
MW585.79 g/mol
LogP8.94
Rot. Bonds14

About carboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium

carboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium (PubChem CID 87924094) has the molecular formula C35H41N2O4S+ and a molecular weight of 585.79 g/mol. Its IUPAC name is carboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium.

Molecular Properties

Compound Namecarboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium
PubChem CID87924094
Molecular FormulaC35H41N2O4S+
Molecular Weight585.79 g/mol
Exact Mass585.28
IUPAC Namecarboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3ccc(C[N+](C)(CC(=O)O)C(=O)Nc4ccccc4)s3)cc2)cc1
InChIInChI=1S/C35H40N2O4S/c1-4-9-27(10-5-2)28-17-19-31(20-18-28)41-25-26-13-15-29(16-14-26)33-22-21-32(42-33)23-37(3,24-34(38)39)35(40)36-30-11-7-6-8-12-30/h6-8,11-22,27H,4-5,9-10,23-25H2,1-3H3,(H-,36,38,39,40)/p+1
InChIKeyBKGDXONSDUKIJU-UHFFFAOYSA-O
XLogP8.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze carboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium 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

2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid
CID 23080390
2-(chloromethyl)-5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene;[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methanol
CID 159030812
2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid
CID 58655620
2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid
CID 23080350
2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid
CID 58655796
2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid
CID 23080373
4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655576
2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 23080354
2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]acetic acid
CID 11203827
2-amino-N-(4-phenylmethoxyphenyl)pentanamide;hydrochloride
CID 119261538
2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid
CID 91106381
3-[5-(4-methoxyphenyl)thiophen-2-yl]-N-phenylpropanamide
CID 59152264

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium?
The IUPAC name of carboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium (CID 87924094) is carboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium.
What is the SMILES notation for carboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium?
The canonical SMILES for carboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium is CCCC(CCC)c1ccc(OCc2ccc(-c3ccc(C[N+](C)(CC(=O)O)C(=O)Nc4ccccc4)s3)cc2)cc1.
What is the InChIKey of carboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium?
The InChIKey is BKGDXONSDUKIJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H40N2O4S/c1-4-9-27(10-5-2)28-17-19-31(20-18-28)41-25-26-13-15-29(16-14-26)33-22-21-32(42-33)23-37(3,24-34(38)39)35(40)36-30-11-7-6-8-12-30/h6-8,11-22,27H,4-5,9-10,23-25H2,1-3H3,(H-,36,38,39,40)/p+1.
What are the key properties of carboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium?
carboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium has a molecular weight of 585.79 g/mol, XLogP of 8.94, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium is sourced from PubChem (CID 87924094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).