1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate

C23H29NO11S3 — CID 59855473

IUPAC1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate
SMILESCC1=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc3c2C1(C)CCCCCC(=O)O
InChIInChI=1S/C23H29NO11S3/c1-15-23(2,10-5-3-4-7-21(25)26)22-18-13-16(37(30,31)32)14-20(38(33,34)35)17(18)8-9-19(22)24(15)11-6-12-36(27,28)29/h8-9,13-14H,3-7,10-12H2,1-2H3,(H3-,25,26,27,28,29,30,31,32,33,34,35)
InChIKeySKIPRCRIHDJKQV-UHFFFAOYSA-N
MW591.68 g/mol
LogP2.68
Rot. Bonds12

About 1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate

1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate (PubChem CID 59855473) has the molecular formula C23H29NO11S3 and a molecular weight of 591.68 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate.

Molecular Properties

Compound Name1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate
PubChem CID59855473
Molecular FormulaC23H29NO11S3
Molecular Weight591.68 g/mol
Exact Mass591.09
IUPAC Name1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate
SMILESCC1=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc3c2C1(C)CCCCCC(=O)O
InChIInChI=1S/C23H29NO11S3/c1-15-23(2,10-5-3-4-7-21(25)26)22-18-13-16(37(30,31)32)14-20(38(33,34)35)17(18)8-9-19(22)24(15)11-6-12-36(27,28)29/h8-9,13-14H,3-7,10-12H2,1-2H3,(H3-,25,26,27,28,29,30,31,32,33,34,35)
InChIKeySKIPRCRIHDJKQV-UHFFFAOYSA-N
XLogP2.68
TPSA206.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.68
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
CID 175630078
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
6-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 73223999
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
(2E)-3-(5-carboxypentyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[(E)-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-6,8-disulfonato-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole-6,8-disulfonate
CID 157080741
6-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid
CID 143619374
3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87761646
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
CID 87281775
6-[1-methyl-2-[(E,3E)-3-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-1-yl]hexanoic acid
CID 176555544

Frequently Asked Questions

What is the IUPAC name of 1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate?
The IUPAC name of 1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate (CID 59855473) is 1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate.
What is the SMILES notation for 1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate?
The canonical SMILES for 1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate is CC1=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc3c2C1(C)CCCCCC(=O)O.
What is the InChIKey of 1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate?
The InChIKey is SKIPRCRIHDJKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO11S3/c1-15-23(2,10-5-3-4-7-21(25)26)22-18-13-16(37(30,31)32)14-20(38(33,34)35)17(18)8-9-19(22)24(15)11-6-12-36(27,28)29/h8-9,13-14H,3-7,10-12H2,1-2H3,(H3-,25,26,27,28,29,30,31,32,33,34,35).
What are the key properties of 1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate?
1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate has a molecular weight of 591.68 g/mol, XLogP of 2.68, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate is sourced from PubChem (CID 59855473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).