5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

C49H39N11O23S7 — CID 136898726

IUPAC5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESC=CS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(NC(=O)c5ccc(/N=N/c6c(S(=O)(=O)O)cc7cc(S(=O)(=O)O)c(/N=N/c8ccc(S(=O)(=O)CCO)cc8)c(N)c7c6O)cc5)ccc4S(=O)(=O)O)c(O)c3c2N)cc1
InChIInChI=1S/C49H39N11O23S7/c1-2-84(65,66)31-12-7-28(8-13-31)53-57-44-36(88(75,76)77)20-26-22-38(90(81,82)83)46(48(63)40(26)42(44)51)60-56-33-23-30(11-16-34(33)86(69,70)71)52-49(64)24-3-5-27(6-4-24)55-59-45-37(89(78,79)80)21-25-19-35(87(72,73)74)43(41(50)39(25)47(45)62)58-54-29-9-14-32(15-10-29)85(67,68)18-17-61/h2-16,19-23,61-63H,1,17-18,50-51H2,(H,52,64)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)/b57-53+,58-54+,59-55+,60-56+
InChIKeyKBUHBLMGMYMELH-AMPCCSAPSA-N
MW1374.37 g/mol
LogP8.40
Rot. Bonds20

About 5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136898726) has the molecular formula C49H39N11O23S7 and a molecular weight of 1374.37 g/mol. Its IUPAC name is 5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID136898726
Molecular FormulaC49H39N11O23S7
Molecular Weight1374.37 g/mol
Exact Mass1373.03
IUPAC Name5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESC=CS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(NC(=O)c5ccc(/N=N/c6c(S(=O)(=O)O)cc7cc(S(=O)(=O)O)c(/N=N/c8ccc(S(=O)(=O)CCO)cc8)c(N)c7c6O)cc5)ccc4S(=O)(=O)O)c(O)c3c2N)cc1
InChIInChI=1S/C49H39N11O23S7/c1-2-84(65,66)31-12-7-28(8-13-31)53-57-44-36(88(75,76)77)20-26-22-38(90(81,82)83)46(48(63)40(26)42(44)51)60-56-33-23-30(11-16-34(33)86(69,70)71)52-49(64)24-3-5-27(6-4-24)55-59-45-37(89(78,79)80)21-25-19-35(87(72,73)74)43(41(50)39(25)47(45)62)58-54-29-9-14-32(15-10-29)85(67,68)18-17-61/h2-16,19-23,61-63H,1,17-18,50-51H2,(H,52,64)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)/b57-53+,58-54+,59-55+,60-56+
InChIKeyKBUHBLMGMYMELH-AMPCCSAPSA-N
XLogP8.40
TPSA580.84 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001374.37
LogP ≤ 58.40
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

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'}

Analyze 5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

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-amino-3-[[5-(2-ethenylsulfonylbutanoylamino)-2-sulfophenyl]diazenyl]-6-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136633394
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
7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136785035
4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid
CID 135570875
5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 143998711
disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
CID 136785089
4-amino-3-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135571061
4-amino-3-[(4-ethenylsulfonylphenyl)diazenyl]-5-hydroxy-6-[[4-(1-sulfinoethenyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 155608056
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970
4-amino-3,6-bis[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135730189
tetrasodium;4-amino-5-hydroxy-3,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 135571104

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 136898726) is 5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is C=CS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(NC(=O)c5ccc(/N=N/c6c(S(=O)(=O)O)cc7cc(S(=O)(=O)O)c(/N=N/c8ccc(S(=O)(=O)CCO)cc8)c(N)c7c6O)cc5)ccc4S(=O)(=O)O)c(O)c3c2N)cc1.
What is the InChIKey of 5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is KBUHBLMGMYMELH-AMPCCSAPSA-N. The full InChI is InChI=1S/C49H39N11O23S7/c1-2-84(65,66)31-12-7-28(8-13-31)53-57-44-36(88(75,76)77)20-26-22-38(90(81,82)83)46(48(63)40(26)42(44)51)60-56-33-23-30(11-16-34(33)86(69,70)71)52-49(64)24-3-5-27(6-4-24)55-59-45-37(89(78,79)80)21-25-19-35(87(72,73)74)43(41(50)39(25)47(45)62)58-54-29-9-14-32(15-10-29)85(67,68)18-17-61/h2-16,19-23,61-63H,1,17-18,50-51H2,(H,52,64)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)/b57-53+,58-54+,59-55+,60-56+.
What are the key properties of 5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 1374.37 g/mol, XLogP of 8.40, 20 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[[4-[[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfophenyl]carbamoyl]phenyl]diazenyl]-4-hydroxy-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136898726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).