(3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide

C24H31BrN2O2S — CID 160852187

IUPAC(3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide
SMILESCc1cc(C)cc(C[N+](C)(C)CCN(C)S(=O)(=O)c2ccc3ccccc3c2)c1.[Br-]
InChIInChI=1S/C24H31N2O2S.BrH/c1-19-14-20(2)16-21(15-19)18-26(4,5)13-12-25(3)29(27,28)24-11-10-22-8-6-7-9-23(22)17-24;/h6-11,14-17H,12-13,18H2,1-5H3;1H/q+1;/p-1
InChIKeyOCESWPQGOKVDEL-UHFFFAOYSA-M
MW491.50 g/mol
LogP1.36
Rot. Bonds7

About (3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide

(3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide (PubChem CID 160852187) has the molecular formula C24H31BrN2O2S and a molecular weight of 491.50 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide
PubChem CID160852187
Molecular FormulaC24H31BrN2O2S
Molecular Weight491.50 g/mol
Exact Mass490.13
IUPAC Name(3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide
SMILESCc1cc(C)cc(C[N+](C)(C)CCN(C)S(=O)(=O)c2ccc3ccccc3c2)c1.[Br-]
InChIInChI=1S/C24H31N2O2S.BrH/c1-19-14-20(2)16-21(15-19)18-26(4,5)13-12-25(3)29(27,28)24-11-10-22-8-6-7-9-23(22)17-24;/h6-11,14-17H,12-13,18H2,1-5H3;1H/q+1;/p-1
InChIKeyOCESWPQGOKVDEL-UHFFFAOYSA-M
XLogP1.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide
CID 157076055
4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 159514290
4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 159925451
N-[(4-fluorophenyl)methyl]-N-methylnaphthalene-2-sulfonamide
CID 4794072
2-[methyl(naphthalen-2-ylsulfonyl)amino]acetamide
CID 977503
N-methyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]naphthalene-2-sulfonamide
CID 46353462
N-[(2,4-dimethoxyphenyl)methyl]-N-methylnaphthalene-2-sulfonamide
CID 4885068
bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium
CID 89247250
2-[4-[(4-methylphenyl)methyl]phenyl]sulfonylnaphthalene
CID 54552474
2-[methyl(naphthalen-2-ylsulfonyl)amino]-N-naphthalen-2-ylacetamide
CID 9403525
N-ethyl-2-[methyl(naphthalen-2-ylsulfonyl)amino]acetamide
CID 27276320
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylnaphthalene-2-sulfonamide
CID 22771442

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide?
The IUPAC name of (3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide (CID 160852187) is (3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide.
What is the SMILES notation for (3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide?
The canonical SMILES for (3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide is Cc1cc(C)cc(C[N+](C)(C)CCN(C)S(=O)(=O)c2ccc3ccccc3c2)c1.[Br-].
What is the InChIKey of (3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide?
The InChIKey is OCESWPQGOKVDEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31N2O2S.BrH/c1-19-14-20(2)16-21(15-19)18-26(4,5)13-12-25(3)29(27,28)24-11-10-22-8-6-7-9-23(22)17-24;/h6-11,14-17H,12-13,18H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide?
(3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide has a molecular weight of 491.50 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide is sourced from PubChem (CID 160852187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).