4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid

C18H23NO3S — CID 87416607

IUPAC4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid
SMILESCC1(C)CN(CCCCS(=O)(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C18H23NO3S/c1-18(2)13-19(11-5-6-12-23(20,21)22)16-10-9-14-7-3-4-8-15(14)17(16)18/h3-4,7-10H,5-6,11-13H2,1-2H3,(H,20,21,22)
InChIKeyPKVITMBFIOZYQN-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.61
Rot. Bonds5

About 4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid

4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid (PubChem CID 87416607) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid
PubChem CID87416607
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid
SMILESCC1(C)CN(CCCCS(=O)(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C18H23NO3S/c1-18(2)13-19(11-5-6-12-23(20,21)22)16-10-9-14-7-3-4-8-15(14)17(16)18/h3-4,7-10H,5-6,11-13H2,1-2H3,(H,20,21,22)
InChIKeyPKVITMBFIOZYQN-UHFFFAOYSA-N
XLogP3.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dimethyl-2H-benzo[e]indol-3-yl)methanesulfonate
CID 20587000
3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid
CID 153406180
4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate
CID 2326833
sulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole)
CID 173168480
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate
CID 174186307
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501
4-carbazol-9-ylbutane-1-sulfonic acid
CID 87202884
3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid
CID 58852825
4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 161465398
4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 135673376

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid (CID 87416607) is 4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid is CC1(C)CN(CCCCS(=O)(=O)O)c2ccc3ccccc3c21.
What is the InChIKey of 4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid?
The InChIKey is PKVITMBFIOZYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-18(2)13-19(11-5-6-12-23(20,21)22)16-10-9-14-7-3-4-8-15(14)17(16)18/h3-4,7-10H,5-6,11-13H2,1-2H3,(H,20,21,22).
What are the key properties of 4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid?
4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid has a molecular weight of 333.45 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid is sourced from PubChem (CID 87416607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).