2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide

C29H42BrN3O2S — CID 157076055

IUPAC2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide
SMILESCc1cc(C)cc(CN(CCCCN(C)CC[N+](C)(C)C)S(=O)(=O)c2ccc3ccccc3c2)c1.[Br-]
InChIInChI=1S/C29H42N3O2S.BrH/c1-24-19-25(2)21-26(20-24)23-31(16-10-9-15-30(3)17-18-32(4,5)6)35(33,34)29-14-13-27-11-7-8-12-28(27)22-29;/h7-8,11-14,19-22H,9-10,15-18,23H2,1-6H3;1H/q+1;/p-1
InChIKeyVYMDGEBKVIVKSN-UHFFFAOYSA-M
MW576.65 g/mol
LogP2.07
Rot. Bonds12

About 2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide

2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide (PubChem CID 157076055) has the molecular formula C29H42BrN3O2S and a molecular weight of 576.65 g/mol. Its IUPAC name is 2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide.

Molecular Properties

Compound Name2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide
PubChem CID157076055
Molecular FormulaC29H42BrN3O2S
Molecular Weight576.65 g/mol
Exact Mass575.22
IUPAC Name2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide
SMILESCc1cc(C)cc(CN(CCCCN(C)CC[N+](C)(C)C)S(=O)(=O)c2ccc3ccccc3c2)c1.[Br-]
InChIInChI=1S/C29H42N3O2S.BrH/c1-24-19-25(2)21-26(20-24)23-31(16-10-9-15-30(3)17-18-32(4,5)6)35(33,34)29-14-13-27-11-7-8-12-28(27)22-29;/h7-8,11-14,19-22H,9-10,15-18,23H2,1-6H3;1H/q+1;/p-1
InChIKeyVYMDGEBKVIVKSN-UHFFFAOYSA-M
XLogP2.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide
CID 160852187
4-[(3,4-dichlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]butyl-trimethylazanium
CID 59780870
4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 159925451
4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 159514290
bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium
CID 89247250
N-ethyl-N-(3-hydroxypropyl)naphthalene-2-sulfonamide
CID 115755343
N-benzyl-3-[benzyl(naphthalen-2-ylsulfonyl)amino]-N-(2-phenylethyl)propanamide
CID 3930265
3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid
CID 151966350
4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid
CID 8599863
2,3-dichloro-N-[4-(dimethylamino)butyl]-N-[(3,5-dimethylphenyl)methyl]benzenesulfonamide
CID 59780892
2-[hexyl(naphthalen-2-ylsulfonyl)amino]-N-hydroxyacetamide
CID 143926016
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide
CID 42696393

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide?
The IUPAC name of 2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide (CID 157076055) is 2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide.
What is the SMILES notation for 2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide?
The canonical SMILES for 2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide is Cc1cc(C)cc(CN(CCCCN(C)CC[N+](C)(C)C)S(=O)(=O)c2ccc3ccccc3c2)c1.[Br-].
What is the InChIKey of 2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide?
The InChIKey is VYMDGEBKVIVKSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H42N3O2S.BrH/c1-24-19-25(2)21-26(20-24)23-31(16-10-9-15-30(3)17-18-32(4,5)6)35(33,34)29-14-13-27-11-7-8-12-28(27)22-29;/h7-8,11-14,19-22H,9-10,15-18,23H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide?
2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide has a molecular weight of 576.65 g/mol, XLogP of 2.07, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide is sourced from PubChem (CID 157076055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).