5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid

C20H24NO5S+ — CID 86635535

IUPAC5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
SMILESCC1=[N+](CCCCC(=O)O)c2ccc3cc(S(=O)(=O)O)ccc3c2C1(C)C
InChIInChI=1S/C20H23NO5S/c1-13-20(2,3)19-16-9-8-15(27(24,25)26)12-14(16)7-10-17(19)21(13)11-5-4-6-18(22)23/h7-10,12H,4-6,11H2,1-3H3,(H-,22,23,24,25,26)/p+1
InChIKeyZMKOPPAWZXMWSC-UHFFFAOYSA-O
MW390.48 g/mol
LogP3.74
Rot. Bonds6

About 5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid

5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid (PubChem CID 86635535) has the molecular formula C20H24NO5S+ and a molecular weight of 390.48 g/mol. Its IUPAC name is 5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid.

Molecular Properties

Compound Name5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
PubChem CID86635535
Molecular FormulaC20H24NO5S+
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Name5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
SMILESCC1=[N+](CCCCC(=O)O)c2ccc3cc(S(=O)(=O)O)ccc3c2C1(C)C
InChIInChI=1S/C20H23NO5S/c1-13-20(2,3)19-16-9-8-15(27(24,25)26)12-14(16)7-10-17(19)21(13)11-5-4-6-18(22)23/h7-10,12H,4-6,11H2,1-3H3,(H-,22,23,24,25,26)/p+1
InChIKeyZMKOPPAWZXMWSC-UHFFFAOYSA-O
XLogP3.74
TPSA94.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
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
sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid
CID 173002736
3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propanoic acid bromide
CID 10981305
1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid
CID 171764971
sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide
CID 163296952
4-[(2Z)-2-[(2E,4E)-5-[3-(5-carboxypentyl)-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-7-sulfobenzo[e]indol-3-yl]butane-1-sulfonate
CID 131698240
5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid
CID 58174617
1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol
CID 90927708
methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide
CID 53259232
1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate
CID 59855473

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid?
The IUPAC name of 5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid (CID 86635535) is 5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid.
What is the SMILES notation for 5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid?
The canonical SMILES for 5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid is CC1=[N+](CCCCC(=O)O)c2ccc3cc(S(=O)(=O)O)ccc3c2C1(C)C.
What is the InChIKey of 5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid?
The InChIKey is ZMKOPPAWZXMWSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23NO5S/c1-13-20(2,3)19-16-9-8-15(27(24,25)26)12-14(16)7-10-17(19)21(13)11-5-4-6-18(22)23/h7-10,12H,4-6,11H2,1-3H3,(H-,22,23,24,25,26)/p+1.
What are the key properties of 5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid?
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid has a molecular weight of 390.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid is sourced from PubChem (CID 86635535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).