3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

C19H30NO7S2+ — CID 87761646

IUPAC3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
SMILESCC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)CCCCCCO
InChIInChI=1S/C19H29NO7S2/c1-15-19(2,10-5-3-4-6-12-21)17-14-16(29(25,26)27)8-9-18(17)20(15)11-7-13-28(22,23)24/h8-9,14,21H,3-7,10-13H2,1-2H3,(H-,22,23,24,25,26,27)/p+1
InChIKeyRXPPHKSFAHGGQZ-UHFFFAOYSA-O
MW448.58 g/mol
LogP2.53
Rot. Bonds11

About 3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 87761646) has the molecular formula C19H30NO7S2+ and a molecular weight of 448.58 g/mol. Its IUPAC name is 3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

Compound Name3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
PubChem CID87761646
Molecular FormulaC19H30NO7S2+
Molecular Weight448.58 g/mol
Exact Mass448.15
IUPAC Name3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
SMILESCC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)CCCCCCO
InChIInChI=1S/C19H29NO7S2/c1-15-19(2,10-5-3-4-6-12-21)17-14-16(29(25,26)27)8-9-18(17)20(15)11-7-13-28(22,23)24/h8-9,14,21H,3-7,10-13H2,1-2H3,(H-,22,23,24,25,26,27)/p+1
InChIKeyRXPPHKSFAHGGQZ-UHFFFAOYSA-O
XLogP2.53
TPSA131.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90321855
sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043
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
1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172863311
3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid
CID 123390640
CID 87293189
CID 87293189
4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446
6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
CID 87281775
3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 89409626
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
1,2,3-trimethyl-3-(6-oxohexyl)indol-1-ium-5-sulfonic acid
CID 88957746

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The IUPAC name of 3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 87761646) is 3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.
What is the SMILES notation for 3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The canonical SMILES for 3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is CC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)CCCCCCO.
What is the InChIKey of 3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The InChIKey is RXPPHKSFAHGGQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29NO7S2/c1-15-19(2,10-5-3-4-6-12-21)17-14-16(29(25,26)27)8-9-18(17)20(15)11-7-13-28(22,23)24/h8-9,14,21H,3-7,10-13H2,1-2H3,(H-,22,23,24,25,26,27)/p+1.
What are the key properties of 3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 448.58 g/mol, XLogP of 2.53, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 87761646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).