bis(2-hydroxyethylamino) 2-methylnaphthalene-1,5-disulfonate

C15H20N2O8S2 — CID 20739157

IUPACbis(2-hydroxyethylamino) 2-methylnaphthalene-1,5-disulfonate
SMILESCc1ccc2c(S(=O)(=O)ONCCO)cccc2c1S(=O)(=O)ONCCO
InChIInChI=1S/C15H20N2O8S2/c1-11-5-6-12-13(15(11)27(22,23)25-17-8-10-19)3-2-4-14(12)26(20,21)24-16-7-9-18/h2-6,16-19H,7-10H2,1H3
InChIKeyXCXMODAQPWUBIY-UHFFFAOYSA-N
MW420.47 g/mol
LogP-0.45
Rot. Bonds10

About bis(2-hydroxyethylamino) 2-methylnaphthalene-1,5-disulfonate

bis(2-hydroxyethylamino) 2-methylnaphthalene-1,5-disulfonate (PubChem CID 20739157) has the molecular formula C15H20N2O8S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is bis(2-hydroxyethylamino) 2-methylnaphthalene-1,5-disulfonate.

Molecular Properties

Compound Namebis(2-hydroxyethylamino) 2-methylnaphthalene-1,5-disulfonate
PubChem CID20739157
Molecular FormulaC15H20N2O8S2
Molecular Weight420.47 g/mol
Exact Mass420.07
IUPAC Namebis(2-hydroxyethylamino) 2-methylnaphthalene-1,5-disulfonate
SMILESCc1ccc2c(S(=O)(=O)ONCCO)cccc2c1S(=O)(=O)ONCCO
InChIInChI=1S/C15H20N2O8S2/c1-11-5-6-12-13(15(11)27(22,23)25-17-8-10-19)3-2-4-14(12)26(20,21)24-16-7-9-18/h2-6,16-19H,7-10H2,1H3
InChIKeyXCXMODAQPWUBIY-UHFFFAOYSA-N
XLogP-0.45
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid
CID 142035347
dipotassium;2-methylnaphthalene-1,5-disulfonate
CID 20739196
methyl 2-methylnaphthalene-1-sulfonate
CID 59911748
5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
(2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate
CID 87941764
5-[bis(trideuteriomethyl)amino]-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 169437063
5-(dimethylamino)-N-[2-(2-hydroxyethylamino)ethyl]naphthalene-1-sulfonamide
CID 70948428
6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid
CID 54155491
chloro 5-acetamidonaphthalene-1-sulfonate
CID 141053746
8-ethyl-5-methylnaphthalene-1-sulfonic acid
CID 168755774
tert-butyl naphthalene-1-sulfonate
CID 22062611
2-hydroxynaphthalene-1,5-disulfonic acid
CID 19366260

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethylamino) 2-methylnaphthalene-1,5-disulfonate?
The IUPAC name of bis(2-hydroxyethylamino) 2-methylnaphthalene-1,5-disulfonate (CID 20739157) is bis(2-hydroxyethylamino) 2-methylnaphthalene-1,5-disulfonate.
What is the SMILES notation for bis(2-hydroxyethylamino) 2-methylnaphthalene-1,5-disulfonate?
The canonical SMILES for bis(2-hydroxyethylamino) 2-methylnaphthalene-1,5-disulfonate is Cc1ccc2c(S(=O)(=O)ONCCO)cccc2c1S(=O)(=O)ONCCO.
What is the InChIKey of bis(2-hydroxyethylamino) 2-methylnaphthalene-1,5-disulfonate?
The InChIKey is XCXMODAQPWUBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O8S2/c1-11-5-6-12-13(15(11)27(22,23)25-17-8-10-19)3-2-4-14(12)26(20,21)24-16-7-9-18/h2-6,16-19H,7-10H2,1H3.
What are the key properties of bis(2-hydroxyethylamino) 2-methylnaphthalene-1,5-disulfonate?
bis(2-hydroxyethylamino) 2-methylnaphthalene-1,5-disulfonate has a molecular weight of 420.47 g/mol, XLogP of -0.45, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethylamino) 2-methylnaphthalene-1,5-disulfonate is sourced from PubChem (CID 20739157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).