7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid

C17H15N5O10S3 — CID 20764585

IUPAC7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
SMILESNC(=O)Nc1cc(N)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C17H15N5O10S3/c18-9-1-2-12(13(5-9)20-17(19)23)21-22-14-7-11-8(4-16(14)35(28,29)30)3-10(33-32-31-24)6-15(11)34(25,26)27/h1-7,24H,18H2,(H3,19,20,23)(H,25,26,27)(H,28,29,30)/b22-21+
InChIKeyFQVAZIGBQAWRIO-QURGRASLSA-N
MW545.53 g/mol
LogP3.25
Rot. Bonds8

About 7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid

7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid (PubChem CID 20764585) has the molecular formula C17H15N5O10S3 and a molecular weight of 545.53 g/mol. Its IUPAC name is 7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid.

Molecular Properties

Compound Name7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
PubChem CID20764585
Molecular FormulaC17H15N5O10S3
Molecular Weight545.53 g/mol
Exact Mass545.00
IUPAC Name7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
SMILESNC(=O)Nc1cc(N)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C17H15N5O10S3/c18-9-1-2-12(13(5-9)20-17(19)23)21-22-14-7-11-8(4-16(14)35(28,29)30)3-10(33-32-31-24)6-15(11)34(25,26)27/h1-7,24H,18H2,(H3,19,20,23)(H,25,26,27)(H,28,29,30)/b22-21+
InChIKeyFQVAZIGBQAWRIO-QURGRASLSA-N
XLogP3.25
TPSA253.29 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 53.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
CID 20726067
2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59836714
3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid
CID 20665071
7-[[2-(carbamoylamino)-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
CID 58019283
7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid
CID 20665075
7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 14618435
3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
CID 23546625
4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid
CID 20741797
N-[5-amino-2-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]acetamide
CID 59847237
6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 21053589
3-hydroxy-5,7-bis(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 58969629
disodium;2-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate
CID 165363363

Frequently Asked Questions

What is the IUPAC name of 7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid?
The IUPAC name of 7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid (CID 20764585) is 7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid.
What is the SMILES notation for 7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid?
The canonical SMILES for 7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid is NC(=O)Nc1cc(N)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(SOOO)cc2cc1S(=O)(=O)O.
What is the InChIKey of 7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid?
The InChIKey is FQVAZIGBQAWRIO-QURGRASLSA-N. The full InChI is InChI=1S/C17H15N5O10S3/c18-9-1-2-12(13(5-9)20-17(19)23)21-22-14-7-11-8(4-16(14)35(28,29)30)3-10(33-32-31-24)6-15(11)34(25,26)27/h1-7,24H,18H2,(H3,19,20,23)(H,25,26,27)(H,28,29,30)/b22-21+.
What are the key properties of 7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid?
7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid has a molecular weight of 545.53 g/mol, XLogP of 3.25, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid is sourced from PubChem (CID 20764585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).