CID 137241905

C50H38N12Na5O18S4 — CID 137241905

IUPAC—
SMILESCOc1cc(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(Nc3nc(Nc4ccccc4)nc(Nc4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)n3)c2c1O.[Na].[Na].[Na].[Na].[Na]
InChIInChI=1S/C50H38N12O18S4.5Na/c1-24-14-36(41(80-2)23-35(24)59-61-38-21-32(82(71,72)73)15-25-16-33(83(74,75)76)22-40(64)43(25)38)60-62-45-42(84(77,78)79)18-26-17-31(81(68,69)70)20-37(44(26)46(45)65)53-50-55-48(51-27-6-4-3-5-7-27)54-49(56-50)52-28-8-10-29(11-9-28)57-58-30-12-13-39(63)34(19-30)47(66)67;;;;;/h3-23,63-65H,1-2H3,(H,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H3,51,52,53,54,55,56);;;;;/b58-57+,61-59+,62-60+;;;;;
InChIKeyUBHOVTJBXJSDSV-OTPKHQLLSA-N
MW1338.14 g/mol
LogP8.87
Rot. Bonds18

About CID 137241905

CID 137241905 (PubChem CID 137241905) has the molecular formula C50H38N12Na5O18S4 and a molecular weight of 1338.14 g/mol.

Molecular Properties

Compound NameCID 137241905
PubChem CID137241905
Molecular FormulaC50H38N12Na5O18S4
Molecular Weight1338.14 g/mol
Exact Mass1337.08
IUPAC Name—
SMILESCOc1cc(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(Nc3nc(Nc4ccccc4)nc(Nc4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)n3)c2c1O.[Na].[Na].[Na].[Na].[Na]
InChIInChI=1S/C50H38N12O18S4.5Na/c1-24-14-36(41(80-2)23-35(24)59-61-38-21-32(82(71,72)73)15-25-16-33(83(74,75)76)22-40(64)43(25)38)60-62-45-42(84(77,78)79)18-26-17-31(81(68,69)70)20-37(44(26)46(45)65)53-50-55-48(51-27-6-4-3-5-7-27)54-49(56-50)52-28-8-10-29(11-9-28)57-58-30-12-13-39(63)34(19-30)47(66)67;;;;;/h3-23,63-65H,1-2H3,(H,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H3,51,52,53,54,55,56);;;;;/b58-57+,61-59+,62-60+;;;;;
InChIKeyUBHOVTJBXJSDSV-OTPKHQLLSA-N
XLogP8.87
TPSA473.62 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001338.14
LogP ≤ 58.87
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid;molecular hydrogen
CID 159760951
5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 141224308
7-anilino-3-[[4-[(2,5-dimethyl-4-phenyldiazenylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136995279
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606748
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200917
3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 163479138
4-hydroxy-5-[[5-[[hydroxy-[[5-hydroxy-7-sulfo-6-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]amino]methylidene]amino]-4-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 170845490
8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 136600445
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
5-amino-3-[[4-[[5-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-4-methoxy-2-methylphenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 170845452
2-[[2-(4-amino-3-sulfoanilino)-6-[[6-[(2,4-disulfophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 121389170
7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137280006

Frequently Asked Questions

What is the IUPAC name of CID 137241905?
The IUPAC name of CID 137241905 (CID 137241905) is not available.
What is the SMILES notation for CID 137241905?
The canonical SMILES for CID 137241905 is COc1cc(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(Nc3nc(Nc4ccccc4)nc(Nc4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)n3)c2c1O.[Na].[Na].[Na].[Na].[Na].
What is the InChIKey of CID 137241905?
The InChIKey is UBHOVTJBXJSDSV-OTPKHQLLSA-N. The full InChI is InChI=1S/C50H38N12O18S4.5Na/c1-24-14-36(41(80-2)23-35(24)59-61-38-21-32(82(71,72)73)15-25-16-33(83(74,75)76)22-40(64)43(25)38)60-62-45-42(84(77,78)79)18-26-17-31(81(68,69)70)20-37(44(26)46(45)65)53-50-55-48(51-27-6-4-3-5-7-27)54-49(56-50)52-28-8-10-29(11-9-28)57-58-30-12-13-39(63)34(19-30)47(66)67;;;;;/h3-23,63-65H,1-2H3,(H,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H3,51,52,53,54,55,56);;;;;/b58-57+,61-59+,62-60+;;;;;.
What are the key properties of CID 137241905?
CID 137241905 has a molecular weight of 1338.14 g/mol, XLogP of 8.87, 18 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137241905 is sourced from PubChem (CID 137241905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).