4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide

C31H43BrN2O2S — CID 159514290

IUPAC4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
SMILESCC[N+](CC)(CCCCN(CC1CC1)S(=O)(=O)c1ccc2ccccc2c1)Cc1cc(C)cc(C)c1.[Br-]
InChIInChI=1S/C31H43N2O2S.BrH/c1-5-33(6-2,24-28-20-25(3)19-26(4)21-28)18-10-9-17-32(23-27-13-14-27)36(34,35)31-16-15-29-11-7-8-12-30(29)22-31;/h7-8,11-12,15-16,19-22,27H,5-6,9-10,13-14,17-18,23-24H2,1-4H3;1H/q+1;/p-1
InChIKeyGUGIWBUHHZYYQM-UHFFFAOYSA-M
MW587.67 g/mol
LogP3.70
Rot. Bonds13

About 4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide

4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide (PubChem CID 159514290) has the molecular formula C31H43BrN2O2S and a molecular weight of 587.67 g/mol. Its IUPAC name is 4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide.

Molecular Properties

Compound Name4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
PubChem CID159514290
Molecular FormulaC31H43BrN2O2S
Molecular Weight587.67 g/mol
Exact Mass586.22
IUPAC Name4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
SMILESCC[N+](CC)(CCCCN(CC1CC1)S(=O)(=O)c1ccc2ccccc2c1)Cc1cc(C)cc(C)c1.[Br-]
InChIInChI=1S/C31H43N2O2S.BrH/c1-5-33(6-2,24-28-20-25(3)19-26(4)21-28)18-10-9-17-32(23-27-13-14-27)36(34,35)31-16-15-29-11-7-8-12-30(29)22-31;/h7-8,11-12,15-16,19-22,27H,5-6,9-10,13-14,17-18,23-24H2,1-4H3;1H/q+1;/p-1
InChIKeyGUGIWBUHHZYYQM-UHFFFAOYSA-M
XLogP3.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.67
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 159925451
bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium
CID 89247250
2-[4-[(3,5-dimethylphenyl)methyl-naphthalen-2-ylsulfonylamino]butyl-methylamino]ethyl-trimethylazanium bromide
CID 157076055
[4-[[naphthalen-2-ylsulfonyl(propyl)amino]methyl]cyclohexyl]methylcarbamic acid
CID 69025832
(3,5-dimethylphenyl)methyl-dimethyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]ethyl]azanium bromide
CID 160852187
N-ethyl-N-(3-hydroxypropyl)naphthalene-2-sulfonamide
CID 115755343
N-(cyclopropylmethyl)-4-methyl-N-propylbenzenesulfonamide
CID 23996210
4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
CID 59781069
4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
CID 59780965
(3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium
CID 145462542
N-(cyclopropylmethyl)-4-propan-2-yl-N-propylbenzenesulfonamide
CID 55353366
4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
CID 59781090

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The IUPAC name of 4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide (CID 159514290) is 4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide.
What is the SMILES notation for 4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The canonical SMILES for 4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide is CC[N+](CC)(CCCCN(CC1CC1)S(=O)(=O)c1ccc2ccccc2c1)Cc1cc(C)cc(C)c1.[Br-].
What is the InChIKey of 4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The InChIKey is GUGIWBUHHZYYQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H43N2O2S.BrH/c1-5-33(6-2,24-28-20-25(3)19-26(4)21-28)18-10-9-17-32(23-27-13-14-27)36(34,35)31-16-15-29-11-7-8-12-30(29)22-31;/h7-8,11-12,15-16,19-22,27H,5-6,9-10,13-14,17-18,23-24H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide has a molecular weight of 587.67 g/mol, XLogP of 3.70, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide is sourced from PubChem (CID 159514290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).