1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate

C19H27NO8S2 — CID 172756215

IUPAC1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
SMILESCC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCS(=O)(=O)O
InChIInChI=1S/C19H27NO8S2/c1-14-19(2,10-6-12-29(23,24)25)16-13-15(30(26,27)28)8-9-17(16)20(14)11-5-3-4-7-18(21)22/h8-9,13H,3-7,10-12H2,1-2H3,(H2-,21,22,23,24,25,26,27,28)
InChIKeyLBDBCMRJZFGOLK-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.28
Rot. Bonds11

About 1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate

1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate (PubChem CID 172756215) has the molecular formula C19H27NO8S2 and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate.

Molecular Properties

Compound Name1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
PubChem CID172756215
Molecular FormulaC19H27NO8S2
Molecular Weight461.56 g/mol
Exact Mass461.12
IUPAC Name1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
SMILESCC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCS(=O)(=O)O
InChIInChI=1S/C19H27NO8S2/c1-14-19(2,10-6-12-29(23,24)25)16-13-15(30(26,27)28)8-9-17(16)20(14)11-5-3-4-7-18(21)22/h8-9,13H,3-7,10-12H2,1-2H3,(H2-,21,22,23,24,25,26,27,28)
InChIKeyLBDBCMRJZFGOLK-UHFFFAOYSA-N
XLogP2.28
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.28
H-Bond Donors ≤ 52
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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Related Compounds

3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172863311
CID 87293189
CID 87293189
1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90321855
sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide
CID 163296952
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
CID 87281775
3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87761646
1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate
CID 59855473
3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid
CID 123390640
sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid
CID 173002736
(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
CID 90386301

Frequently Asked Questions

What is the IUPAC name of 1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate?
The IUPAC name of 1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate (CID 172756215) is 1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate.
What is the SMILES notation for 1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate?
The canonical SMILES for 1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate is CC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCS(=O)(=O)O.
What is the InChIKey of 1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate?
The InChIKey is LBDBCMRJZFGOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO8S2/c1-14-19(2,10-6-12-29(23,24)25)16-13-15(30(26,27)28)8-9-17(16)20(14)11-5-3-4-7-18(21)22/h8-9,13H,3-7,10-12H2,1-2H3,(H2-,21,22,23,24,25,26,27,28).
What are the key properties of 1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate?
1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate has a molecular weight of 461.56 g/mol, XLogP of 2.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 172756215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).