CID 158686379

C39H50Cl2N13O7S2U- — CID 158686379

IUPAC—
SMILESCC.CC.CN(C)c1nc(Cl)nc(Cl)n1.CS(=O)(=O)O.Cc1ccccc1/N=N/c1ccc2cc(C)c(/N=N/c3ccccc3S(=O)(=O)O)c(O)c2c1N.[3H]c1n[c-]nc(N(C)C)n1.[U]
InChIInChI=1S/C24H21N5O4S.C5H6Cl2N4.C5H7N4.2C2H6.CH4O3S.U/c1-14-7-3-4-8-17(14)26-28-19-12-11-16-13-15(2)23(24(30)21(16)22(19)25)29-27-18-9-5-6-10-20(18)34(31,32)33;1-11(2)5-9-3(6)8-4(7)10-5;1-9(2)5-7-3-6-4-8-5;2*1-2;1-5(2,3)4;/h3-13,30H,25H2,1-2H3,(H,31,32,33);1-2H3;3H,1-2H3;2*1-2H3;1H3,(H,2,3,4);/q;;-1;;;;/b28-26+,29-27+;;;;;;/i;;3T;;;;
InChIKeyZQWLEUJMYBVLTJ-FODWQQGASA-N
MW1187.99 g/mol
LogP9.36
Rot. Bonds7

About CID 158686379

CID 158686379 (PubChem CID 158686379) has the molecular formula C39H50Cl2N13O7S2U- and a molecular weight of 1187.99 g/mol.

Molecular Properties

Compound NameCID 158686379
PubChem CID158686379
Molecular FormulaC39H50Cl2N13O7S2U-
Molecular Weight1187.99 g/mol
Exact Mass1186.34
IUPAC Name—
SMILESCC.CC.CN(C)c1nc(Cl)nc(Cl)n1.CS(=O)(=O)O.Cc1ccccc1/N=N/c1ccc2cc(C)c(/N=N/c3ccccc3S(=O)(=O)O)c(O)c2c1N.[3H]c1n[c-]nc(N(C)C)n1.[U]
InChIInChI=1S/C24H21N5O4S.C5H6Cl2N4.C5H7N4.2C2H6.CH4O3S.U/c1-14-7-3-4-8-17(14)26-28-19-12-11-16-13-15(2)23(24(30)21(16)22(19)25)29-27-18-9-5-6-10-20(18)34(31,32)33;1-11(2)5-9-3(6)8-4(7)10-5;1-9(2)5-7-3-6-4-8-5;2*1-2;1-5(2,3)4;/h3-13,30H,25H2,1-2H3,(H,31,32,33);1-2H3;3H,1-2H3;2*1-2H3;1H3,(H,2,3,4);/q;;-1;;;;/b28-26+,29-27+;;;;;;/i;;3T;;;;
InChIKeyZQWLEUJMYBVLTJ-FODWQQGASA-N
XLogP9.36
TPSA288.25 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.99
LogP ≤ 59.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137095404
2-[[8-amino-1-hydroxy-3-methyl-7-(methylideneamino)naphthalen-2-yl]diazenyl]-5-methylnaphthalene-1-sulfonic acid;methanesulfonic acid
CID 136653905
5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane
CID 136622133
5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137095405
4-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid
CID 135829738
4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135723137
4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136503002
5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136928837
4-[(dimethylamino)methyl]-2-[(1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]benzenesulfonic acid
CID 135626972
CID 137206206
CID 137206206
N,N-dimethylmethanamine;ethane;methanesulfonic acid;(2-methylphenyl)-(1,7,8-trimethylnaphthalen-2-yl)diazene
CID 91113750
4-amino-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-3-[[5-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid;2-methylpropane
CID 136657196

Frequently Asked Questions

What is the IUPAC name of CID 158686379?
The IUPAC name of CID 158686379 (CID 158686379) is not available.
What is the SMILES notation for CID 158686379?
The canonical SMILES for CID 158686379 is CC.CC.CN(C)c1nc(Cl)nc(Cl)n1.CS(=O)(=O)O.Cc1ccccc1/N=N/c1ccc2cc(C)c(/N=N/c3ccccc3S(=O)(=O)O)c(O)c2c1N.[3H]c1n[c-]nc(N(C)C)n1.[U].
What is the InChIKey of CID 158686379?
The InChIKey is ZQWLEUJMYBVLTJ-FODWQQGASA-N. The full InChI is InChI=1S/C24H21N5O4S.C5H6Cl2N4.C5H7N4.2C2H6.CH4O3S.U/c1-14-7-3-4-8-17(14)26-28-19-12-11-16-13-15(2)23(24(30)21(16)22(19)25)29-27-18-9-5-6-10-20(18)34(31,32)33;1-11(2)5-9-3(6)8-4(7)10-5;1-9(2)5-7-3-6-4-8-5;2*1-2;1-5(2,3)4;/h3-13,30H,25H2,1-2H3,(H,31,32,33);1-2H3;3H,1-2H3;2*1-2H3;1H3,(H,2,3,4);/q;;-1;;;;/b28-26+,29-27+;;;;;;/i;;3T;;;;.
What are the key properties of CID 158686379?
CID 158686379 has a molecular weight of 1187.99 g/mol, XLogP of 9.36, 7 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158686379 is sourced from PubChem (CID 158686379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).