[4-(2,3-diamino-3-oxopropyl)phenyl] 5-(dimethylamino)naphthalene-1-sulfonate

C21H23N3O4S — CID 51049477

IUPAC[4-(2,3-diamino-3-oxopropyl)phenyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc(CC(N)C(N)=O)cc3)cccc12
InChIInChI=1S/C21H23N3O4S/c1-24(2)19-7-3-6-17-16(19)5-4-8-20(17)29(26,27)28-15-11-9-14(10-12-15)13-18(22)21(23)25/h3-12,18H,13,22H2,1-2H3,(H2,23,25)
InChIKeyBOKYNYGGGWYXPH-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.03
Rot. Bonds7

About [4-(2,3-diamino-3-oxopropyl)phenyl] 5-(dimethylamino)naphthalene-1-sulfonate

[4-(2,3-diamino-3-oxopropyl)phenyl] 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 51049477) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is [4-(2,3-diamino-3-oxopropyl)phenyl] 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name[4-(2,3-diamino-3-oxopropyl)phenyl] 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID51049477
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name[4-(2,3-diamino-3-oxopropyl)phenyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc(CC(N)C(N)=O)cc3)cccc12
InChIInChI=1S/C21H23N3O4S/c1-24(2)19-7-3-6-17-16(19)5-4-8-20(17)29(26,27)28-15-11-9-14(10-12-15)13-18(22)21(23)25/h3-12,18H,13,22H2,1-2H3,(H2,23,25)
InChIKeyBOKYNYGGGWYXPH-UHFFFAOYSA-N
XLogP2.03
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-diamino-3-oxopropyl)phenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of [4-(2,3-diamino-3-oxopropyl)phenyl] 5-(dimethylamino)naphthalene-1-sulfonate (CID 51049477) is [4-(2,3-diamino-3-oxopropyl)phenyl] 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for [4-(2,3-diamino-3-oxopropyl)phenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for [4-(2,3-diamino-3-oxopropyl)phenyl] 5-(dimethylamino)naphthalene-1-sulfonate is CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(CC(N)C(N)=O)cc3)cccc12.
What is the InChIKey of [4-(2,3-diamino-3-oxopropyl)phenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is BOKYNYGGGWYXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-24(2)19-7-3-6-17-16(19)5-4-8-20(17)29(26,27)28-15-11-9-14(10-12-15)13-18(22)21(23)25/h3-12,18H,13,22H2,1-2H3,(H2,23,25).
What are the key properties of [4-(2,3-diamino-3-oxopropyl)phenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
[4-(2,3-diamino-3-oxopropyl)phenyl] 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 413.50 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-diamino-3-oxopropyl)phenyl] 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 51049477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).