dimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium

C24H36NO3S+ — CID 11796239

IUPACdimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium
SMILESC[N+](C)(CCCCCCc1ccc(-c2ccccc2)cc1)CCCCS(=O)(=O)O
InChIInChI=1S/C24H35NO3S/c1-25(2,20-10-11-21-29(26,27)28)19-9-4-3-6-12-22-15-17-24(18-16-22)23-13-7-5-8-14-23/h5,7-8,13-18H,3-4,6,9-12,19-21H2,1-2H3/p+1
InChIKeyDUTNGMDPJWBUAI-UHFFFAOYSA-O
MW418.62 g/mol
LogP5.20
Rot. Bonds13

About dimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium

dimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium (PubChem CID 11796239) has the molecular formula C24H36NO3S+ and a molecular weight of 418.62 g/mol. Its IUPAC name is dimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium.

Molecular Properties

Compound Namedimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium
PubChem CID11796239
Molecular FormulaC24H36NO3S+
Molecular Weight418.62 g/mol
Exact Mass418.24
IUPAC Namedimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium
SMILESC[N+](C)(CCCCCCc1ccc(-c2ccccc2)cc1)CCCCS(=O)(=O)O
InChIInChI=1S/C24H35NO3S/c1-25(2,20-10-11-21-29(26,27)28)19-9-4-3-6-12-22-15-17-24(18-16-22)23-13-7-5-8-14-23/h5,7-8,13-18H,3-4,6,9-12,19-21H2,1-2H3/p+1
InChIKeyDUTNGMDPJWBUAI-UHFFFAOYSA-O
XLogP5.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 55.20
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

10-phenyldecane-1-sulfonic acid
CID 58984189
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride
CID 53421503
4-(4-aminophenyl)butane-1-sulfonic acid
CID 87801899
8-thiophen-3-yloctane-1-sulfonic acid
CID 87451833
1-pentadecyl-4-phenylbenzene
CID 57166115
sodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid
CID 173132600
4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate
CID 10674696
hexadecyl-dimethyl-(3-phenylpropyl)azanium
CID 71351064
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
ethyl-dimethyl-(4-phenylbutyl)azanium
CID 12951677
6-(benzenesulfonyl)hexane-1-sulfonic acid
CID 123592456

Frequently Asked Questions

What is the IUPAC name of dimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium?
The IUPAC name of dimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium (CID 11796239) is dimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium.
What is the SMILES notation for dimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium?
The canonical SMILES for dimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium is C[N+](C)(CCCCCCc1ccc(-c2ccccc2)cc1)CCCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium?
The InChIKey is DUTNGMDPJWBUAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H35NO3S/c1-25(2,20-10-11-21-29(26,27)28)19-9-4-3-6-12-22-15-17-24(18-16-22)23-13-7-5-8-14-23/h5,7-8,13-18H,3-4,6,9-12,19-21H2,1-2H3/p+1.
What are the key properties of dimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium?
dimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium has a molecular weight of 418.62 g/mol, XLogP of 5.20, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium is sourced from PubChem (CID 11796239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).