6-amino-3-[2-(4-amino-6-sulfonaphthalen-1-yl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid;4-aminobenzonitrile

C27H24N6O10S3 — CID 144827087

IUPAC6-amino-3-[2-(4-amino-6-sulfonaphthalen-1-yl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid;4-aminobenzonitrile
SMILESN#Cc1ccc(N)cc1.Nc1cc2c(O)c(NNc3ccc(N)c4cc(S(=O)(=O)O)ccc34)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/C20H18N4O10S3.C7H6N2/c21-14-3-4-16(11-2-1-10(7-13(11)14)35(26,27)28)23-24-19-18(37(32,33)34)6-9-5-17(36(29,30)31)15(22)8-12(9)20(19)25;8-5-6-1-3-7(9)4-2-6/h1-8,23-25H,21-22H2,(H,26,27,28)(H,29,30,31)(H,32,33,34);1-4H,9H2
InChIKeyRNURHMRGPVURBH-UHFFFAOYSA-N
MW688.72 g/mol
LogP3.18
Rot. Bonds6

About 6-amino-3-[2-(4-amino-6-sulfonaphthalen-1-yl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid;4-aminobenzonitrile

6-amino-3-[2-(4-amino-6-sulfonaphthalen-1-yl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid;4-aminobenzonitrile (PubChem CID 144827087) has the molecular formula C27H24N6O10S3 and a molecular weight of 688.72 g/mol. Its IUPAC name is 6-amino-3-[2-(4-amino-6-sulfonaphthalen-1-yl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid;4-aminobenzonitrile.

Molecular Properties

Compound Name6-amino-3-[2-(4-amino-6-sulfonaphthalen-1-yl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid;4-aminobenzonitrile
PubChem CID144827087
Molecular FormulaC27H24N6O10S3
Molecular Weight688.72 g/mol
Exact Mass688.07
IUPAC Name6-amino-3-[2-(4-amino-6-sulfonaphthalen-1-yl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid;4-aminobenzonitrile
SMILESN#Cc1ccc(N)cc1.Nc1cc2c(O)c(NNc3ccc(N)c4cc(S(=O)(=O)O)ccc34)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/C20H18N4O10S3.C7H6N2/c21-14-3-4-16(11-2-1-10(7-13(11)14)35(26,27)28)23-24-19-18(37(32,33)34)6-9-5-17(36(29,30)31)15(22)8-12(9)20(19)25;8-5-6-1-3-7(9)4-2-6/h1-8,23-25H,21-22H2,(H,26,27,28)(H,29,30,31)(H,32,33,34);1-4H,9H2
InChIKeyRNURHMRGPVURBH-UHFFFAOYSA-N
XLogP3.18
TPSA309.25 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.72
LogP ≤ 53.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-hydroxy-3-[2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-7-sulfonaphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid
CID 144827022
6-amino-4-hydroxy-3-[2-methyl-2-[7-sulfo-4-[2-[7-sulfo-4-[[(5-sulfonaphthalen-2-yl)amino]methylamino]naphthalen-1-yl]hydrazinyl]naphthalen-1-yl]hydrazinyl]naphthalene-2,7-disulfonic acid
CID 147958796
4-aminobenzenesulfonic acid;3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid;4,7-diaminoisoindole-1,3-dione
CID 145275957
8-amino-5-formamidonaphthalene-2-sulfonic acid
CID 144827054
3-amino-4-[2-(2-amino-4-sulfophenyl)hydrazinyl]benzenesulfonic acid
CID 2749936
4-amino-3-hydroxynaphthalene-2,7-disulfonic acid
CID 16177
5-amino-8-formamidonaphthalene-2-sulfonic acid
CID 145276006
4-aminobenzenesulfonic acid;3-amino-4-hydroxy-1-methylnaphthalene-2,7-disulfonic acid;2,5-diaminobenzenesulfonic acid
CID 143063599
7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid
CID 88742909
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 165341644
3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
CID 19105479

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[2-(4-amino-6-sulfonaphthalen-1-yl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid;4-aminobenzonitrile?
The IUPAC name of 6-amino-3-[2-(4-amino-6-sulfonaphthalen-1-yl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid;4-aminobenzonitrile (CID 144827087) is 6-amino-3-[2-(4-amino-6-sulfonaphthalen-1-yl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid;4-aminobenzonitrile.
What is the SMILES notation for 6-amino-3-[2-(4-amino-6-sulfonaphthalen-1-yl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid;4-aminobenzonitrile?
The canonical SMILES for 6-amino-3-[2-(4-amino-6-sulfonaphthalen-1-yl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid;4-aminobenzonitrile is N#Cc1ccc(N)cc1.Nc1cc2c(O)c(NNc3ccc(N)c4cc(S(=O)(=O)O)ccc34)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O.
What is the InChIKey of 6-amino-3-[2-(4-amino-6-sulfonaphthalen-1-yl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid;4-aminobenzonitrile?
The InChIKey is RNURHMRGPVURBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O10S3.C7H6N2/c21-14-3-4-16(11-2-1-10(7-13(11)14)35(26,27)28)23-24-19-18(37(32,33)34)6-9-5-17(36(29,30)31)15(22)8-12(9)20(19)25;8-5-6-1-3-7(9)4-2-6/h1-8,23-25H,21-22H2,(H,26,27,28)(H,29,30,31)(H,32,33,34);1-4H,9H2.
What are the key properties of 6-amino-3-[2-(4-amino-6-sulfonaphthalen-1-yl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid;4-aminobenzonitrile?
6-amino-3-[2-(4-amino-6-sulfonaphthalen-1-yl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid;4-aminobenzonitrile has a molecular weight of 688.72 g/mol, XLogP of 3.18, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[2-(4-amino-6-sulfonaphthalen-1-yl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid;4-aminobenzonitrile is sourced from PubChem (CID 144827087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).