disodium;hydride;1,1,2-trimethylbenzo[e]indole-7,9-disulfonic acid

C15H17NNa2O6S2 — CID 173038656

IUPACdisodium;hydride;1,1,2-trimethylbenzo[e]indole-7,9-disulfonic acid
SMILESCC1=Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2C1(C)C.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C15H15NO6S2.2Na.2H/c1-8-15(2,3)14-11(16-8)5-4-9-6-10(23(17,18)19)7-12(13(9)14)24(20,21)22;;;;/h4-7H,1-3H3,(H,17,18,19)(H,20,21,22);;;;/q;2*+1;2*-1
InChIKeySNRNZLDHLPPYOA-UHFFFAOYSA-N
MW417.42 g/mol
LogP-3.05
Rot. Bonds2

About disodium;hydride;1,1,2-trimethylbenzo[e]indole-7,9-disulfonic acid

disodium;hydride;1,1,2-trimethylbenzo[e]indole-7,9-disulfonic acid (PubChem CID 173038656) has the molecular formula C15H17NNa2O6S2 and a molecular weight of 417.42 g/mol. Its IUPAC name is disodium;hydride;1,1,2-trimethylbenzo[e]indole-7,9-disulfonic acid.

Molecular Properties

Compound Namedisodium;hydride;1,1,2-trimethylbenzo[e]indole-7,9-disulfonic acid
PubChem CID173038656
Molecular FormulaC15H17NNa2O6S2
Molecular Weight417.42 g/mol
Exact Mass417.03
IUPAC Namedisodium;hydride;1,1,2-trimethylbenzo[e]indole-7,9-disulfonic acid
SMILESCC1=Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2C1(C)C.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C15H15NO6S2.2Na.2H/c1-8-15(2,3)14-11(16-8)5-4-9-6-10(23(17,18)19)7-12(13(9)14)24(20,21)22;;;;/h4-7H,1-3H3,(H,17,18,19)(H,20,21,22);;;;/q;2*+1;2*-1
InChIKeySNRNZLDHLPPYOA-UHFFFAOYSA-N
XLogP-3.05
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 5-3.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

naphthalene-1,3,8-trisulfonic acid
CID 18676649
8-sulfanylnaphthalene-1,3-disulfonic acid
CID 87293580
trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride
CID 173300680
CID 137235002
CID 137235002
1-(6-methoxy-6-oxohexyl)-1,2-dimethylbenzo[e]indole-6,8-disulfonic acid
CID 89441828
sodium;hydride;6-methylnaphthalene-2-sulfonic acid
CID 173399427
CID 170846621
CID 170846621
sodium 8-nitronaphthalene-1,3,6-trisulfonic acid
CID 54609415
3,4,5-trimethylnaphthalene-2,7-disulfonic acid
CID 123315642
8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid
CID 86736546
naphthalene-2,3,6-trisulfonic acid
CID 42609669
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;1,1,2-trimethylbenzo[e]indole-7,9-disulfonic acid?
The IUPAC name of disodium;hydride;1,1,2-trimethylbenzo[e]indole-7,9-disulfonic acid (CID 173038656) is disodium;hydride;1,1,2-trimethylbenzo[e]indole-7,9-disulfonic acid.
What is the SMILES notation for disodium;hydride;1,1,2-trimethylbenzo[e]indole-7,9-disulfonic acid?
The canonical SMILES for disodium;hydride;1,1,2-trimethylbenzo[e]indole-7,9-disulfonic acid is CC1=Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2C1(C)C.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;1,1,2-trimethylbenzo[e]indole-7,9-disulfonic acid?
The InChIKey is SNRNZLDHLPPYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6S2.2Na.2H/c1-8-15(2,3)14-11(16-8)5-4-9-6-10(23(17,18)19)7-12(13(9)14)24(20,21)22;;;;/h4-7H,1-3H3,(H,17,18,19)(H,20,21,22);;;;/q;2*+1;2*-1.
What are the key properties of disodium;hydride;1,1,2-trimethylbenzo[e]indole-7,9-disulfonic acid?
disodium;hydride;1,1,2-trimethylbenzo[e]indole-7,9-disulfonic acid has a molecular weight of 417.42 g/mol, XLogP of -3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;1,1,2-trimethylbenzo[e]indole-7,9-disulfonic acid is sourced from PubChem (CID 173038656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).