[(Z)-1-amino-4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitroso-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3-[(2-carboxy-4-sulfophenyl)diazenyl]-4-hydroxy-1-oxobut-3-en-2-ylidene]azanium

C37H33N10O19S3+ — CID 143406424

IUPAC[(Z)-1-amino-4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitroso-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3-[(2-carboxy-4-sulfophenyl)diazenyl]-4-hydroxy-1-oxobut-3-en-2-ylidene]azanium
SMILESNC(=O)C(=[NH2+])C(/N=N/c1ccc(S(=O)(=O)O)cc1C(=O)O)=C(/O)Nc1ccc2c(O)c(/N=N/c3cc(OCCO)c(/N=N/c4ccc(N=O)cc4S(=O)(=O)O)cc3OCCO)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C37H32N10O19S3/c38-31(35(39)51)33(46-41-23-6-3-20(67(56,57)58)14-22(23)37(53)54)36(52)40-18-1-4-21-17(11-18)12-30(69(62,63)64)32(34(21)50)45-44-26-16-27(65-9-7-48)25(15-28(26)66-10-8-49)43-42-24-5-2-19(47-55)13-29(24)68(59,60)61/h1-6,11-16,38,40,48-50,52H,7-10H2,(H2,39,51)(H,53,54)(H,56,57,58)(H,59,60,61)(H,62,63,64)/p+1/b36-33-,38-31?,43-42+,45-44+,46-41+
InChIKeyWWDIUJBMHKSHCB-XUPPDKAISA-O
MW1017.92 g/mol
LogP3.56
Rot. Bonds21

About [(Z)-1-amino-4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitroso-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3-[(2-carboxy-4-sulfophenyl)diazenyl]-4-hydroxy-1-oxobut-3-en-2-ylidene]azanium

[(Z)-1-amino-4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitroso-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3-[(2-carboxy-4-sulfophenyl)diazenyl]-4-hydroxy-1-oxobut-3-en-2-ylidene]azanium (PubChem CID 143406424) has the molecular formula C37H33N10O19S3+ and a molecular weight of 1017.92 g/mol. Its IUPAC name is [(Z)-1-amino-4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitroso-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3-[(2-carboxy-4-sulfophenyl)diazenyl]-4-hydroxy-1-oxobut-3-en-2-ylidene]azanium.

Molecular Properties

Compound Name[(Z)-1-amino-4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitroso-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3-[(2-carboxy-4-sulfophenyl)diazenyl]-4-hydroxy-1-oxobut-3-en-2-ylidene]azanium
PubChem CID143406424
Molecular FormulaC37H33N10O19S3+
Molecular Weight1017.92 g/mol
Exact Mass1017.11
IUPAC Name[(Z)-1-amino-4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitroso-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3-[(2-carboxy-4-sulfophenyl)diazenyl]-4-hydroxy-1-oxobut-3-en-2-ylidene]azanium
SMILESNC(=O)C(=[NH2+])C(/N=N/c1ccc(S(=O)(=O)O)cc1C(=O)O)=C(/O)Nc1ccc2c(O)c(/N=N/c3cc(OCCO)c(/N=N/c4ccc(N=O)cc4S(=O)(=O)O)cc3OCCO)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C37H32N10O19S3/c38-31(35(39)51)33(46-41-23-6-3-20(67(56,57)58)14-22(23)37(53)54)36(52)40-18-1-4-21-17(11-18)12-30(69(62,63)64)32(34(21)50)45-44-26-16-27(65-9-7-48)25(15-28(26)66-10-8-49)43-42-24-5-2-19(47-55)13-29(24)68(59,60)61/h1-6,11-16,38,40,48-50,52H,7-10H2,(H2,39,51)(H,53,54)(H,56,57,58)(H,59,60,61)(H,62,63,64)/p+1/b36-33-,38-31?,43-42+,45-44+,46-41+
InChIKeyWWDIUJBMHKSHCB-XUPPDKAISA-O
XLogP3.56
TPSA484.09 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.92
LogP ≤ 53.56
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-4-[(4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid
CID 135995265
2-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-3-oxo-4-[(4-sulfophenyl)diazenyl]-1H-pyrazole-5-carboxylic acid
CID 136657704
2-[[1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-3-methylpyrazol-4-yl]diazenyl]-5-sulfobenzoic acid
CID 135995261
5-acetamido-2-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]benzoic acid
CID 135597686
5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136640610
2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid
CID 135995272
7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137230739
6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide)
CID 157308233
2-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 137083322
2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid
CID 136629439
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136756806
7-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137230759

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-amino-4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitroso-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3-[(2-carboxy-4-sulfophenyl)diazenyl]-4-hydroxy-1-oxobut-3-en-2-ylidene]azanium?
The IUPAC name of [(Z)-1-amino-4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitroso-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3-[(2-carboxy-4-sulfophenyl)diazenyl]-4-hydroxy-1-oxobut-3-en-2-ylidene]azanium (CID 143406424) is [(Z)-1-amino-4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitroso-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3-[(2-carboxy-4-sulfophenyl)diazenyl]-4-hydroxy-1-oxobut-3-en-2-ylidene]azanium.
What is the SMILES notation for [(Z)-1-amino-4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitroso-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3-[(2-carboxy-4-sulfophenyl)diazenyl]-4-hydroxy-1-oxobut-3-en-2-ylidene]azanium?
The canonical SMILES for [(Z)-1-amino-4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitroso-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3-[(2-carboxy-4-sulfophenyl)diazenyl]-4-hydroxy-1-oxobut-3-en-2-ylidene]azanium is NC(=O)C(=[NH2+])C(/N=N/c1ccc(S(=O)(=O)O)cc1C(=O)O)=C(/O)Nc1ccc2c(O)c(/N=N/c3cc(OCCO)c(/N=N/c4ccc(N=O)cc4S(=O)(=O)O)cc3OCCO)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of [(Z)-1-amino-4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitroso-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3-[(2-carboxy-4-sulfophenyl)diazenyl]-4-hydroxy-1-oxobut-3-en-2-ylidene]azanium?
The InChIKey is WWDIUJBMHKSHCB-XUPPDKAISA-O. The full InChI is InChI=1S/C37H32N10O19S3/c38-31(35(39)51)33(46-41-23-6-3-20(67(56,57)58)14-22(23)37(53)54)36(52)40-18-1-4-21-17(11-18)12-30(69(62,63)64)32(34(21)50)45-44-26-16-27(65-9-7-48)25(15-28(26)66-10-8-49)43-42-24-5-2-19(47-55)13-29(24)68(59,60)61/h1-6,11-16,38,40,48-50,52H,7-10H2,(H2,39,51)(H,53,54)(H,56,57,58)(H,59,60,61)(H,62,63,64)/p+1/b36-33-,38-31?,43-42+,45-44+,46-41+.
What are the key properties of [(Z)-1-amino-4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitroso-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3-[(2-carboxy-4-sulfophenyl)diazenyl]-4-hydroxy-1-oxobut-3-en-2-ylidene]azanium?
[(Z)-1-amino-4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitroso-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3-[(2-carboxy-4-sulfophenyl)diazenyl]-4-hydroxy-1-oxobut-3-en-2-ylidene]azanium has a molecular weight of 1017.92 g/mol, XLogP of 3.56, 21 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-amino-4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitroso-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3-[(2-carboxy-4-sulfophenyl)diazenyl]-4-hydroxy-1-oxobut-3-en-2-ylidene]azanium is sourced from PubChem (CID 143406424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).