4-methoxy-N,N-bis[3-[(1,2,6-trimethylquinolin-1-ium-4-yl)amino]propyl]benzenesulfonamide

C37H47N5O3S+2 — CID 58807160

IUPAC4-methoxy-N,N-bis[3-[(1,2,6-trimethylquinolin-1-ium-4-yl)amino]propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCCNc2cc(C)[n+](C)c3ccc(C)cc23)CCCNc2cc(C)[n+](C)c3ccc(C)cc23)cc1
InChIInChI=1S/C37H45N5O3S/c1-26-10-16-36-32(22-26)34(24-28(3)40(36)5)38-18-8-20-42(46(43,44)31-14-12-30(45-7)13-15-31)21-9-19-39-35-25-29(4)41(6)37-17-11-27(2)23-33(35)37/h10-17,22-25H,8-9,18-21H2,1-7H3/p+2
InChIKeyDVSHDNYBKINAJS-UHFFFAOYSA-P
MW641.88 g/mol
LogP5.88
Rot. Bonds13

About 4-methoxy-N,N-bis[3-[(1,2,6-trimethylquinolin-1-ium-4-yl)amino]propyl]benzenesulfonamide

4-methoxy-N,N-bis[3-[(1,2,6-trimethylquinolin-1-ium-4-yl)amino]propyl]benzenesulfonamide (PubChem CID 58807160) has the molecular formula C37H47N5O3S+2 and a molecular weight of 641.88 g/mol. Its IUPAC name is 4-methoxy-N,N-bis[3-[(1,2,6-trimethylquinolin-1-ium-4-yl)amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N,N-bis[3-[(1,2,6-trimethylquinolin-1-ium-4-yl)amino]propyl]benzenesulfonamide
PubChem CID58807160
Molecular FormulaC37H47N5O3S+2
Molecular Weight641.88 g/mol
Exact Mass641.34
IUPAC Name4-methoxy-N,N-bis[3-[(1,2,6-trimethylquinolin-1-ium-4-yl)amino]propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCCNc2cc(C)[n+](C)c3ccc(C)cc23)CCCNc2cc(C)[n+](C)c3ccc(C)cc23)cc1
InChIInChI=1S/C37H45N5O3S/c1-26-10-16-36-32(22-26)34(24-28(3)40(36)5)38-18-8-20-42(46(43,44)31-14-12-30(45-7)13-15-31)21-9-19-39-35-25-29(4)41(6)37-17-11-27(2)23-33(35)37/h10-17,22-25H,8-9,18-21H2,1-7H3/p+2
InChIKeyDVSHDNYBKINAJS-UHFFFAOYSA-P
XLogP5.88
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.88
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-methoxy-N,N-bis[3-[(1,2,6-trimethylquinolin-1-ium-4-yl)amino]propyl]benzenesulfonamide 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-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide
CID 71210642
4-methoxy-N-[2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-methoxy-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide
CID 58807114
N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide
CID 101372665
N-(2,6-dimethylquinolin-4-yl)-N'-(6-methoxy-2-methylquinolin-4-yl)pentane-1,5-diamine
CID 11407724
4-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide
CID 58807277
N-(3-aminopropyl)-N-ethyl-4-methoxybenzenesulfonamide
CID 43136907
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
2-[ethyl-(4-methoxyphenyl)sulfonylamino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 45372136
N-[2-(hydroxyamino)oxyethyl]-4-methoxy-N-nonylbenzenesulfonamide
CID 54451158
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115622115

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,N-bis[3-[(1,2,6-trimethylquinolin-1-ium-4-yl)amino]propyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N,N-bis[3-[(1,2,6-trimethylquinolin-1-ium-4-yl)amino]propyl]benzenesulfonamide (CID 58807160) is 4-methoxy-N,N-bis[3-[(1,2,6-trimethylquinolin-1-ium-4-yl)amino]propyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N,N-bis[3-[(1,2,6-trimethylquinolin-1-ium-4-yl)amino]propyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N,N-bis[3-[(1,2,6-trimethylquinolin-1-ium-4-yl)amino]propyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(CCCNc2cc(C)[n+](C)c3ccc(C)cc23)CCCNc2cc(C)[n+](C)c3ccc(C)cc23)cc1.
What is the InChIKey of 4-methoxy-N,N-bis[3-[(1,2,6-trimethylquinolin-1-ium-4-yl)amino]propyl]benzenesulfonamide?
The InChIKey is DVSHDNYBKINAJS-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H45N5O3S/c1-26-10-16-36-32(22-26)34(24-28(3)40(36)5)38-18-8-20-42(46(43,44)31-14-12-30(45-7)13-15-31)21-9-19-39-35-25-29(4)41(6)37-17-11-27(2)23-33(35)37/h10-17,22-25H,8-9,18-21H2,1-7H3/p+2.
What are the key properties of 4-methoxy-N,N-bis[3-[(1,2,6-trimethylquinolin-1-ium-4-yl)amino]propyl]benzenesulfonamide?
4-methoxy-N,N-bis[3-[(1,2,6-trimethylquinolin-1-ium-4-yl)amino]propyl]benzenesulfonamide has a molecular weight of 641.88 g/mol, XLogP of 5.88, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,N-bis[3-[(1,2,6-trimethylquinolin-1-ium-4-yl)amino]propyl]benzenesulfonamide is sourced from PubChem (CID 58807160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).