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

HCID 19354489CAS 138081-47-7
Substructure searchFind similar structures

Basic information

Standard SMILES
CC1N(CCCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C
InChIKey
MHUPRHDWBWHQHX-UHFFFAOYSA-N
Molecular formula
C19H25NO3S
Average molar mass
347.5 g/mol
Monoisotopic mass
347.15551466

Names & identifiers

Preferred name
4-(1,1,2-Trimethyl-1,2-dihydro-3H-benzo[e]indol-3-yl)butane-1-sulfonic acid
IUPAC
4-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid

Names & synonyms

138081-47-7SCHEMBL2958162DTXSID40598315MHUPRHDWBWHQHX-UHFFFAOYSA-N4-(1,1,2-Trimethyl-1,2-dihydro-3H-benzo[e]indol-3-yl)butane-1-sulfonic acid3-(4-Sulfobutyl)-1,1,2-trimethyl-1H-benzo[e]indole

Database identifiers

CAS
138081-47-7
PubChem CID
19354489
DTXSID
DTXSID40598315

Properties

Computed structural properties

XLogP
4.2
Topological polar surface area
66 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
5
Heavy atoms
24

Related reactions

1 records
New reaction record

Linked notes

Loading…