(E)-[(3-carbamoyl-1,2-dihydropyridin-6-yl)amino]-[(2-sulfophenyl)methylidene]azanium

C13H15N4O4S+ — CID 143014753

IUPAC(E)-[(3-carbamoyl-1,2-dihydropyridin-6-yl)amino]-[(2-sulfophenyl)methylidene]azanium
SMILESNC(=O)C1=CC=C(N/[NH+]=C/c2ccccc2S(=O)(=O)O)NC1
InChIInChI=1S/C13H14N4O4S/c14-13(18)10-5-6-12(15-7-10)17-16-8-9-3-1-2-4-11(9)22(19,20)21/h1-6,8,15,17H,7H2,(H2,14,18)(H,19,20,21)/p+1/b16-8+
InChIKeyXXGRSVCANZNQKZ-LZYBPNLTSA-O
MW323.35 g/mol
LogP-2.21
Rot. Bonds5

About (E)-[(3-carbamoyl-1,2-dihydropyridin-6-yl)amino]-[(2-sulfophenyl)methylidene]azanium

(E)-[(3-carbamoyl-1,2-dihydropyridin-6-yl)amino]-[(2-sulfophenyl)methylidene]azanium (PubChem CID 143014753) has the molecular formula C13H15N4O4S+ and a molecular weight of 323.35 g/mol. Its IUPAC name is (E)-[(3-carbamoyl-1,2-dihydropyridin-6-yl)amino]-[(2-sulfophenyl)methylidene]azanium.

Molecular Properties

Compound Name(E)-[(3-carbamoyl-1,2-dihydropyridin-6-yl)amino]-[(2-sulfophenyl)methylidene]azanium
PubChem CID143014753
Molecular FormulaC13H15N4O4S+
Molecular Weight323.35 g/mol
Exact Mass323.08
IUPAC Name(E)-[(3-carbamoyl-1,2-dihydropyridin-6-yl)amino]-[(2-sulfophenyl)methylidene]azanium
SMILESNC(=O)C1=CC=C(N/[NH+]=C/c2ccccc2S(=O)(=O)O)NC1
InChIInChI=1S/C13H14N4O4S/c14-13(18)10-5-6-12(15-7-10)17-16-8-9-3-1-2-4-11(9)22(19,20)21/h1-6,8,15,17H,7H2,(H2,14,18)(H,19,20,21)/p+1/b16-8+
InChIKeyXXGRSVCANZNQKZ-LZYBPNLTSA-O
XLogP-2.21
TPSA135.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-2.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-[(3-carbamoyl-1,2-dihydropyridin-6-yl)amino]-[(2-sulfophenyl)methylidene]azanium?
The IUPAC name of (E)-[(3-carbamoyl-1,2-dihydropyridin-6-yl)amino]-[(2-sulfophenyl)methylidene]azanium (CID 143014753) is (E)-[(3-carbamoyl-1,2-dihydropyridin-6-yl)amino]-[(2-sulfophenyl)methylidene]azanium.
What is the SMILES notation for (E)-[(3-carbamoyl-1,2-dihydropyridin-6-yl)amino]-[(2-sulfophenyl)methylidene]azanium?
The canonical SMILES for (E)-[(3-carbamoyl-1,2-dihydropyridin-6-yl)amino]-[(2-sulfophenyl)methylidene]azanium is NC(=O)C1=CC=C(N/[NH+]=C/c2ccccc2S(=O)(=O)O)NC1.
What is the InChIKey of (E)-[(3-carbamoyl-1,2-dihydropyridin-6-yl)amino]-[(2-sulfophenyl)methylidene]azanium?
The InChIKey is XXGRSVCANZNQKZ-LZYBPNLTSA-O. The full InChI is InChI=1S/C13H14N4O4S/c14-13(18)10-5-6-12(15-7-10)17-16-8-9-3-1-2-4-11(9)22(19,20)21/h1-6,8,15,17H,7H2,(H2,14,18)(H,19,20,21)/p+1/b16-8+.
What are the key properties of (E)-[(3-carbamoyl-1,2-dihydropyridin-6-yl)amino]-[(2-sulfophenyl)methylidene]azanium?
(E)-[(3-carbamoyl-1,2-dihydropyridin-6-yl)amino]-[(2-sulfophenyl)methylidene]azanium has a molecular weight of 323.35 g/mol, XLogP of -2.21, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(3-carbamoyl-1,2-dihydropyridin-6-yl)amino]-[(2-sulfophenyl)methylidene]azanium is sourced from PubChem (CID 143014753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).