disodium;2-[naphthalen-1-ylmethyl(2-sulfonatoethyl)amino]ethanesulfonate

C15H17NNa2O6S2 — CID 102280054

IUPACdisodium;2-[naphthalen-1-ylmethyl(2-sulfonatoethyl)amino]ethanesulfonate
SMILESO=S(=O)([O-])CCN(CCS(=O)(=O)[O-])Cc1cccc2ccccc12.[Na+].[Na+]
InChIInChI=1S/C15H19NO6S2.2Na/c17-23(18,19)10-8-16(9-11-24(20,21)22)12-14-6-3-5-13-4-1-2-7-15(13)14;;/h1-7H,8-12H2,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKeyPZVGDMKHZWEIJJ-UHFFFAOYSA-L
MW417.42 g/mol
LogP-5.26
Rot. Bonds8

About disodium;2-[naphthalen-1-ylmethyl(2-sulfonatoethyl)amino]ethanesulfonate

disodium;2-[naphthalen-1-ylmethyl(2-sulfonatoethyl)amino]ethanesulfonate (PubChem CID 102280054) has the molecular formula C15H17NNa2O6S2 and a molecular weight of 417.42 g/mol. Its IUPAC name is disodium;2-[naphthalen-1-ylmethyl(2-sulfonatoethyl)amino]ethanesulfonate.

Molecular Properties

Compound Namedisodium;2-[naphthalen-1-ylmethyl(2-sulfonatoethyl)amino]ethanesulfonate
PubChem CID102280054
Molecular FormulaC15H17NNa2O6S2
Molecular Weight417.42 g/mol
Exact Mass417.03
IUPAC Namedisodium;2-[naphthalen-1-ylmethyl(2-sulfonatoethyl)amino]ethanesulfonate
SMILESO=S(=O)([O-])CCN(CCS(=O)(=O)[O-])Cc1cccc2ccccc12.[Na+].[Na+]
InChIInChI=1S/C15H19NO6S2.2Na/c17-23(18,19)10-8-16(9-11-24(20,21)22)12-14-6-3-5-13-4-1-2-7-15(13)14;;/h1-7H,8-12H2,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKeyPZVGDMKHZWEIJJ-UHFFFAOYSA-L
XLogP-5.26
TPSA117.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 5-5.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid
CID 102280055
tetrapotassium;2-[[2-[[bis(2-sulfonatoethyl)amino]methyl]phenyl]methyl-ethylamino]ethanesulfonate
CID 153319094
2-naphthalen-1-yl-N,N-bis(2-naphthalen-1-ylethyl)ethanamine
CID 129196216
N-(dimethylsulfamoyl)-N-methyl-1-naphthalen-1-ylmethanamine
CID 47319808
N-(2-chloroethyl)-N-(naphthalen-1-ylmethyl)prop-2-en-1-amine;hydrochloride
CID 11971939
2-[2-methoxyethyl(naphthalen-1-ylmethyl)amino]ethanol
CID 111103161
N-methyl-N-(2-naphthalen-1-ylethyl)propan-2-amine
CID 117044251
N,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine
CID 72747626
sodium;1-ethylnaphthalene;hydride
CID 174300793
1-(2-naphthalen-1-ylethylsulfonyl)azetidin-3-one
CID 66827645
(2R)-2-amino-N-methyl-4-methylsulfonyl-N-(naphthalen-1-ylmethyl)butanamide
CID 124596970
1-naphthalen-1-yl-N,N-bis(trimethylsilyl)methanamine
CID 11779651

Frequently Asked Questions

What is the IUPAC name of disodium;2-[naphthalen-1-ylmethyl(2-sulfonatoethyl)amino]ethanesulfonate?
The IUPAC name of disodium;2-[naphthalen-1-ylmethyl(2-sulfonatoethyl)amino]ethanesulfonate (CID 102280054) is disodium;2-[naphthalen-1-ylmethyl(2-sulfonatoethyl)amino]ethanesulfonate.
What is the SMILES notation for disodium;2-[naphthalen-1-ylmethyl(2-sulfonatoethyl)amino]ethanesulfonate?
The canonical SMILES for disodium;2-[naphthalen-1-ylmethyl(2-sulfonatoethyl)amino]ethanesulfonate is O=S(=O)([O-])CCN(CCS(=O)(=O)[O-])Cc1cccc2ccccc12.[Na+].[Na+].
What is the InChIKey of disodium;2-[naphthalen-1-ylmethyl(2-sulfonatoethyl)amino]ethanesulfonate?
The InChIKey is PZVGDMKHZWEIJJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H19NO6S2.2Na/c17-23(18,19)10-8-16(9-11-24(20,21)22)12-14-6-3-5-13-4-1-2-7-15(13)14;;/h1-7H,8-12H2,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2.
What are the key properties of disodium;2-[naphthalen-1-ylmethyl(2-sulfonatoethyl)amino]ethanesulfonate?
disodium;2-[naphthalen-1-ylmethyl(2-sulfonatoethyl)amino]ethanesulfonate has a molecular weight of 417.42 g/mol, XLogP of -5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[naphthalen-1-ylmethyl(2-sulfonatoethyl)amino]ethanesulfonate is sourced from PubChem (CID 102280054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).