bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate

C34H48N4O18S4 — CID 139146077

IUPACbis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate
SMILESCc1ccc([NH3+])cc1[NH3+].Cc1ccc([NH3+])cc1[NH3+].O.O.O.O.O.O.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12
InChIInChI=1S/2C10H8O6S2.2C7H10N2.6H2O/c2*11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;2*1-5-2-3-6(8)4-7(5)9;;;;;;/h2*1-6H,(H,11,12,13)(H,14,15,16);2*2-4H,8-9H2,1H3;6*1H2
InChIKeyFWQBIHOEWKXJFO-UHFFFAOYSA-N
MW929.04 g/mol
LogP-4.17
Rot. Bonds4

About bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate

bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate (PubChem CID 139146077) has the molecular formula C34H48N4O18S4 and a molecular weight of 929.04 g/mol. Its IUPAC name is bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate.

Molecular Properties

Compound Namebis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate
PubChem CID139146077
Molecular FormulaC34H48N4O18S4
Molecular Weight929.04 g/mol
Exact Mass928.18
IUPAC Namebis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate
SMILESCc1ccc([NH3+])cc1[NH3+].Cc1ccc([NH3+])cc1[NH3+].O.O.O.O.O.O.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12
InChIInChI=1S/2C10H8O6S2.2C7H10N2.6H2O/c2*11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;2*1-5-2-3-6(8)4-7(5)9;;;;;;/h2*1-6H,(H,11,12,13)(H,14,15,16);2*2-4H,8-9H2,1H3;6*1H2
InChIKeyFWQBIHOEWKXJFO-UHFFFAOYSA-N
XLogP-4.17
TPSA528.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.04
LogP ≤ 5-4.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5-azaniumylnaphthalene-1-sulfonate;hydrate
CID 139060322
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270
dipotassium;2-methylnaphthalene-1,5-disulfonate
CID 20739196
sodium 5,8-dimethylnaphthalene-1-sulfonate
CID 101324170
dilithium;3-methylnaphthalene-1,5-disulfonate
CID 140636726
3-methylnaphthalene-1,5-disulfonate
CID 58611257
4,5-dimethylnaphthalene-1-sulfonate
CID 54458023
5-sulfonaphthalene-1-sulfonate
CID 3517121
3,5-dimethylnaphthalene-1-sulfonate;ethane
CID 54368356
tripotassium;naphthalene-1,3,5-trisulfonate
CID 22486367
5-chloro-2-methylbenzenediazonium;5-sulfonaphthalene-1-sulfonate
CID 21424293
2-methylbenzenesulfonate;tetramethylphosphanium
CID 22725746

Frequently Asked Questions

What is the IUPAC name of bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate?
The IUPAC name of bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate (CID 139146077) is bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate.
What is the SMILES notation for bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate?
The canonical SMILES for bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate is Cc1ccc([NH3+])cc1[NH3+].Cc1ccc([NH3+])cc1[NH3+].O.O.O.O.O.O.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12.
What is the InChIKey of bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate?
The InChIKey is FWQBIHOEWKXJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8O6S2.2C7H10N2.6H2O/c2*11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;2*1-5-2-3-6(8)4-7(5)9;;;;;;/h2*1-6H,(H,11,12,13)(H,14,15,16);2*2-4H,8-9H2,1H3;6*1H2.
What are the key properties of bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate?
bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate has a molecular weight of 929.04 g/mol, XLogP of -4.17, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate is sourced from PubChem (CID 139146077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).