3-(4-sulfobutyl)-1H-benzo[e]indol-3-ium-6,8-disulfonic acid

C16H18NO9S3+ — CID 90748446

IUPAC3-(4-sulfobutyl)-1H-benzo[e]indol-3-ium-6,8-disulfonic acid
SMILESO=S(=O)(O)CCCC[N+]1=CCc2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
InChIInChI=1S/C16H17NO9S3/c18-27(19,20)8-2-1-6-17-7-5-12-14-9-11(28(21,22)23)10-16(29(24,25)26)13(14)3-4-15(12)17/h3-4,7,9-10H,1-2,5-6,8H2,(H2-,18,19,20,21,22,23,24,25,26)/p+1
InChIKeyPMRIDGBAHSHEBO-UHFFFAOYSA-O
MW464.52 g/mol
LogP1.27
Rot. Bonds7

About 3-(4-sulfobutyl)-1H-benzo[e]indol-3-ium-6,8-disulfonic acid

3-(4-sulfobutyl)-1H-benzo[e]indol-3-ium-6,8-disulfonic acid (PubChem CID 90748446) has the molecular formula C16H18NO9S3+ and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-(4-sulfobutyl)-1H-benzo[e]indol-3-ium-6,8-disulfonic acid.

Molecular Properties

Compound Name3-(4-sulfobutyl)-1H-benzo[e]indol-3-ium-6,8-disulfonic acid
PubChem CID90748446
Molecular FormulaC16H18NO9S3+
Molecular Weight464.52 g/mol
Exact Mass464.01
IUPAC Name3-(4-sulfobutyl)-1H-benzo[e]indol-3-ium-6,8-disulfonic acid
SMILESO=S(=O)(O)CCCC[N+]1=CCc2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
InChIInChI=1S/C16H17NO9S3/c18-27(19,20)8-2-1-6-17-7-5-12-14-9-11(28(21,22)23)10-16(29(24,25)26)13(14)3-4-15(12)17/h3-4,7,9-10H,1-2,5-6,8H2,(H2-,18,19,20,21,22,23,24,25,26)/p+1
InChIKeyPMRIDGBAHSHEBO-UHFFFAOYSA-O
XLogP1.27
TPSA166.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-sulfobutyl)-1H-benzo[e]indol-3-ium-6,8-disulfonic acid?
The IUPAC name of 3-(4-sulfobutyl)-1H-benzo[e]indol-3-ium-6,8-disulfonic acid (CID 90748446) is 3-(4-sulfobutyl)-1H-benzo[e]indol-3-ium-6,8-disulfonic acid.
What is the SMILES notation for 3-(4-sulfobutyl)-1H-benzo[e]indol-3-ium-6,8-disulfonic acid?
The canonical SMILES for 3-(4-sulfobutyl)-1H-benzo[e]indol-3-ium-6,8-disulfonic acid is O=S(=O)(O)CCCC[N+]1=CCc2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.
What is the InChIKey of 3-(4-sulfobutyl)-1H-benzo[e]indol-3-ium-6,8-disulfonic acid?
The InChIKey is PMRIDGBAHSHEBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17NO9S3/c18-27(19,20)8-2-1-6-17-7-5-12-14-9-11(28(21,22)23)10-16(29(24,25)26)13(14)3-4-15(12)17/h3-4,7,9-10H,1-2,5-6,8H2,(H2-,18,19,20,21,22,23,24,25,26)/p+1.
What are the key properties of 3-(4-sulfobutyl)-1H-benzo[e]indol-3-ium-6,8-disulfonic acid?
3-(4-sulfobutyl)-1H-benzo[e]indol-3-ium-6,8-disulfonic acid has a molecular weight of 464.52 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfobutyl)-1H-benzo[e]indol-3-ium-6,8-disulfonic acid is sourced from PubChem (CID 90748446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).