3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid

C25H35BrNO3S+ — CID 53260911

IUPAC3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid
SMILESCC1=[N+](CCCCCCCCCCBr)c2ccc3c(S(=O)(=O)O)cccc3c2C1(C)C
InChIInChI=1S/C25H34BrNO3S/c1-19-25(2,3)24-21-13-12-14-23(31(28,29)30)20(21)15-16-22(24)27(19)18-11-9-7-5-4-6-8-10-17-26/h12-16H,4-11,17-18H2,1-3H3/p+1
InChIKeyUMKIKHVXYOAXQX-UHFFFAOYSA-O
MW509.53 g/mol
LogP7.00
Rot. Bonds11

About 3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid

3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid (PubChem CID 53260911) has the molecular formula C25H35BrNO3S+ and a molecular weight of 509.53 g/mol. Its IUPAC name is 3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid.

Molecular Properties

Compound Name3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid
PubChem CID53260911
Molecular FormulaC25H35BrNO3S+
Molecular Weight509.53 g/mol
Exact Mass508.15
IUPAC Name3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid
SMILESCC1=[N+](CCCCCCCCCCBr)c2ccc3c(S(=O)(=O)O)cccc3c2C1(C)C
InChIInChI=1S/C25H34BrNO3S/c1-19-25(2,3)24-21-13-12-14-23(31(28,29)30)20(21)15-16-22(24)27(19)18-11-9-7-5-4-6-8-10-17-26/h12-16H,4-11,17-18H2,1-3H3/p+1
InChIKeyUMKIKHVXYOAXQX-UHFFFAOYSA-O
XLogP7.00
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethoxy-3-oxopropyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid
CID 53260754
2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid
CID 56614138
5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol
CID 20650910
10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid
CID 53259066
6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 10862345
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
CID 23558525
1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
CID 11385361
3-ethyl-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid;3-ethyl-1,1,2-trimethylbenzo[e]indol-3-ium-6,8-disulfonic acid
CID 160815584
6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
CID 153438414
3-(1-bromopentyl)-2-[3-[3-(5-bromopentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid;sulfur trioxide;bromide
CID 161030981

Frequently Asked Questions

What is the IUPAC name of 3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid?
The IUPAC name of 3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid (CID 53260911) is 3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid.
What is the SMILES notation for 3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid?
The canonical SMILES for 3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid is CC1=[N+](CCCCCCCCCCBr)c2ccc3c(S(=O)(=O)O)cccc3c2C1(C)C.
What is the InChIKey of 3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid?
The InChIKey is UMKIKHVXYOAXQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H34BrNO3S/c1-19-25(2,3)24-21-13-12-14-23(31(28,29)30)20(21)15-16-22(24)27(19)18-11-9-7-5-4-6-8-10-17-26/h12-16H,4-11,17-18H2,1-3H3/p+1.
What are the key properties of 3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid?
3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid has a molecular weight of 509.53 g/mol, XLogP of 7.00, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid is sourced from PubChem (CID 53260911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).