1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid

C15H17NO6S2 — CID 144708930

IUPAC1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid
SMILESCC1Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2C1(C)C
InChIInChI=1S/C15H17NO6S2/c1-8-15(2,3)14-11-6-9(23(17,18)19)7-13(24(20,21)22)10(11)4-5-12(14)16-8/h4-8,16H,1-3H3,(H,17,18,19)(H,20,21,22)
InChIKeyDRULJUSPDJNVHQ-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.42
Rot. Bonds2

About 1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid

1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid (PubChem CID 144708930) has the molecular formula C15H17NO6S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid.

Molecular Properties

Compound Name1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid
PubChem CID144708930
Molecular FormulaC15H17NO6S2
Molecular Weight371.44 g/mol
Exact Mass371.05
IUPAC Name1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid
SMILESCC1Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2C1(C)C
InChIInChI=1S/C15H17NO6S2/c1-8-15(2,3)14-11-6-9(23(17,18)19)7-13(24(20,21)22)10(11)4-5-12(14)16-8/h4-8,16H,1-3H3,(H,17,18,19)(H,20,21,22)
InChIKeyDRULJUSPDJNVHQ-UHFFFAOYSA-N
XLogP2.42
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2,3-dihydrobenzo[g][1,3]benzothiazole-6,8-disulfonic acid
CID 143889828
6-(1,1,2-trimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl)hexanoic acid
CID 89407099
5-hydroxynaphthalene-1,3-disulfonic acid
CID 19366258
3-ethyl-1,1,2-trimethylbenzo[e]indol-3-ium-5,7-disulfonic acid;3-ethyl-1,1,2-trimethylbenzo[e]indol-3-ium-6,8-disulfonic acid
CID 160815584
5-(methylamino)naphthalene-1,3-disulfonic acid
CID 20626794
1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
CID 175630078
6-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 154105697
5,6-bis(methylamino)naphthalene-1,3-disulfonic acid
CID 89359053
1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid
CID 89441828
6-hydroxy-5-nitrosonaphthalene-1,3-disulfonic acid
CID 23422917
7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline
CID 159292475
7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline
CID 142009083

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid?
The IUPAC name of 1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid (CID 144708930) is 1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid.
What is the SMILES notation for 1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid?
The canonical SMILES for 1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid is CC1Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2C1(C)C.
What is the InChIKey of 1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid?
The InChIKey is DRULJUSPDJNVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6S2/c1-8-15(2,3)14-11-6-9(23(17,18)19)7-13(24(20,21)22)10(11)4-5-12(14)16-8/h4-8,16H,1-3H3,(H,17,18,19)(H,20,21,22).
What are the key properties of 1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid?
1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid has a molecular weight of 371.44 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethyl-2,3-dihydrobenzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 144708930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).