1-[4-[2-[2-(carboxymethyl)phenoxy]ethoxy]-N-sulfinatoanilino]-5-(dimethylamino)naphthalene

C28H27N2O6S- — CID 68688883

IUPAC1-[4-[2-[2-(carboxymethyl)phenoxy]ethoxy]-N-sulfinatoanilino]-5-(dimethylamino)naphthalene
SMILESCN(C)c1cccc2c(N(c3ccc(OCCOc4ccccc4CC(=O)O)cc3)S(=O)[O-])cccc12
InChIInChI=1S/C28H28N2O6S/c1-29(2)25-10-5-9-24-23(25)8-6-11-26(24)30(37(33)34)21-13-15-22(16-14-21)35-17-18-36-27-12-4-3-7-20(27)19-28(31)32/h3-16H,17-19H2,1-2H3,(H,31,32)(H,33,34)/p-1
InChIKeyNELOUEYVNBUZBE-UHFFFAOYSA-M
MW519.60 g/mol
LogP4.92
Rot. Bonds11

About 1-[4-[2-[2-(carboxymethyl)phenoxy]ethoxy]-N-sulfinatoanilino]-5-(dimethylamino)naphthalene

1-[4-[2-[2-(carboxymethyl)phenoxy]ethoxy]-N-sulfinatoanilino]-5-(dimethylamino)naphthalene (PubChem CID 68688883) has the molecular formula C28H27N2O6S- and a molecular weight of 519.60 g/mol. Its IUPAC name is 1-[4-[2-[2-(carboxymethyl)phenoxy]ethoxy]-N-sulfinatoanilino]-5-(dimethylamino)naphthalene.

Molecular Properties

Compound Name1-[4-[2-[2-(carboxymethyl)phenoxy]ethoxy]-N-sulfinatoanilino]-5-(dimethylamino)naphthalene
PubChem CID68688883
Molecular FormulaC28H27N2O6S-
Molecular Weight519.60 g/mol
Exact Mass519.16
IUPAC Name1-[4-[2-[2-(carboxymethyl)phenoxy]ethoxy]-N-sulfinatoanilino]-5-(dimethylamino)naphthalene
SMILESCN(C)c1cccc2c(N(c3ccc(OCCOc4ccccc4CC(=O)O)cc3)S(=O)[O-])cccc12
InChIInChI=1S/C28H28N2O6S/c1-29(2)25-10-5-9-24-23(25)8-6-11-26(24)30(37(33)34)21-13-15-22(16-14-21)35-17-18-36-27-12-4-3-7-20(27)19-28(31)32/h3-16H,17-19H2,1-2H3,(H,31,32)(H,33,34)/p-1
InChIKeyNELOUEYVNBUZBE-UHFFFAOYSA-M
XLogP4.92
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(carboxymethyl)phenoxy]ethoxy]-N-sulfinatoanilino]-5-(dimethylamino)naphthalene?
The IUPAC name of 1-[4-[2-[2-(carboxymethyl)phenoxy]ethoxy]-N-sulfinatoanilino]-5-(dimethylamino)naphthalene (CID 68688883) is 1-[4-[2-[2-(carboxymethyl)phenoxy]ethoxy]-N-sulfinatoanilino]-5-(dimethylamino)naphthalene.
What is the SMILES notation for 1-[4-[2-[2-(carboxymethyl)phenoxy]ethoxy]-N-sulfinatoanilino]-5-(dimethylamino)naphthalene?
The canonical SMILES for 1-[4-[2-[2-(carboxymethyl)phenoxy]ethoxy]-N-sulfinatoanilino]-5-(dimethylamino)naphthalene is CN(C)c1cccc2c(N(c3ccc(OCCOc4ccccc4CC(=O)O)cc3)S(=O)[O-])cccc12.
What is the InChIKey of 1-[4-[2-[2-(carboxymethyl)phenoxy]ethoxy]-N-sulfinatoanilino]-5-(dimethylamino)naphthalene?
The InChIKey is NELOUEYVNBUZBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28N2O6S/c1-29(2)25-10-5-9-24-23(25)8-6-11-26(24)30(37(33)34)21-13-15-22(16-14-21)35-17-18-36-27-12-4-3-7-20(27)19-28(31)32/h3-16H,17-19H2,1-2H3,(H,31,32)(H,33,34)/p-1.
What are the key properties of 1-[4-[2-[2-(carboxymethyl)phenoxy]ethoxy]-N-sulfinatoanilino]-5-(dimethylamino)naphthalene?
1-[4-[2-[2-(carboxymethyl)phenoxy]ethoxy]-N-sulfinatoanilino]-5-(dimethylamino)naphthalene has a molecular weight of 519.60 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(carboxymethyl)phenoxy]ethoxy]-N-sulfinatoanilino]-5-(dimethylamino)naphthalene is sourced from PubChem (CID 68688883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).