2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid

C29H29N7O16S5 — CID 21028687

IUPAC2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
SMILESNc1c(/N=N/c2cccc(C(=O)Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c2)cc(S(=O)(=O)O)c(N)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChIInChI=1S/C29H29N7O16S5/c30-26-24(17-25(55(42,43)44)27(31)28(26)36-33-20-6-10-23(11-7-20)54(40,41)15-13-52-57(48,49)50)35-34-21-3-1-2-18(16-21)29(37)32-19-4-8-22(9-5-19)53(38,39)14-12-51-56(45,46)47/h1-11,16-17H,12-15,30-31H2,(H,32,37)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b35-34+,36-33+
InChIKeyVPPSRSHEOSHUJR-SJMAOBPSSA-N
MW891.92 g/mol
LogP3.37
Rot. Bonds17

About 2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid

2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 21028687) has the molecular formula C29H29N7O16S5 and a molecular weight of 891.92 g/mol. Its IUPAC name is 2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
PubChem CID21028687
Molecular FormulaC29H29N7O16S5
Molecular Weight891.92 g/mol
Exact Mass891.03
IUPAC Name2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
SMILESNc1c(/N=N/c2cccc(C(=O)Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c2)cc(S(=O)(=O)O)c(N)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChIInChI=1S/C29H29N7O16S5/c30-26-24(17-25(55(42,43)44)27(31)28(26)36-33-20-6-10-23(11-7-20)54(40,41)15-13-52-57(48,49)50)35-34-21-3-1-2-18(16-21)29(37)32-19-4-8-22(9-5-19)53(38,39)14-12-51-56(45,46)47/h1-11,16-17H,12-15,30-31H2,(H,32,37)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b35-34+,36-33+
InChIKeyVPPSRSHEOSHUJR-SJMAOBPSSA-N
XLogP3.37
TPSA380.43 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.92
LogP ≤ 53.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane
CID 159130918
2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid
CID 144507823
2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid
CID 21028671
tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate
CID 21028762
CID 170841345
CID 170841345
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 89366239
heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 101364112
hexasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3-sulfo-6-sulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxidonaphthalene-2,7-disulfonate
CID 101364110
5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 157242167
1-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3-sulfophenyl]sulfanylperoxyethyl]pyridin-1-ium-4-carboxylic acid
CID 21044210
3,5-diamino-2,4-bis[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid
CID 155608084
2-[[2,4-diamino-5-[(2-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366241

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid (CID 21028687) is 2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid is Nc1c(/N=N/c2cccc(C(=O)Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c2)cc(S(=O)(=O)O)c(N)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.
What is the InChIKey of 2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is VPPSRSHEOSHUJR-SJMAOBPSSA-N. The full InChI is InChI=1S/C29H29N7O16S5/c30-26-24(17-25(55(42,43)44)27(31)28(26)36-33-20-6-10-23(11-7-20)54(40,41)15-13-52-57(48,49)50)35-34-21-3-1-2-18(16-21)29(37)32-19-4-8-22(9-5-19)53(38,39)14-12-51-56(45,46)47/h1-11,16-17H,12-15,30-31H2,(H,32,37)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b35-34+,36-33+.
What are the key properties of 2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?
2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 891.92 g/mol, XLogP of 3.37, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 21028687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).