CID 137212525

C38H28N6Na3O13S3 — CID 137212525

IUPAC—
SMILESCOc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)c(/N=N/c5ccc(S(=O)(=O)O)c6ccccc56)c(S(=O)(=O)O)cc4c3)ccc2c1O.[Na].[Na].[Na]
InChIInChI=1S/C38H28N6O13S3.3Na/c1-57-30-9-5-4-8-29(30)42-44-35-33(60(54,55)56)19-21-17-23(11-13-25(21)37(35)46)40-38(47)39-22-10-12-24-20(16-22)18-32(59(51,52)53)34(36(24)45)43-41-28-14-15-31(58(48,49)50)27-7-3-2-6-26(27)28;;;/h2-19,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/b43-41+,44-42+;;;
InChIKeySWOIBDOCEZFIRB-NHBKGLTJSA-N
MW941.84 g/mol
LogP7.64
Rot. Bonds10

About CID 137212525

CID 137212525 (PubChem CID 137212525) has the molecular formula C38H28N6Na3O13S3 and a molecular weight of 941.84 g/mol.

Molecular Properties

Compound NameCID 137212525
PubChem CID137212525
Molecular FormulaC38H28N6Na3O13S3
Molecular Weight941.84 g/mol
Exact Mass941.06
IUPAC Name—
SMILESCOc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)c(/N=N/c5ccc(S(=O)(=O)O)c6ccccc56)c(S(=O)(=O)O)cc4c3)ccc2c1O.[Na].[Na].[Na]
InChIInChI=1S/C38H28N6O13S3.3Na/c1-57-30-9-5-4-8-29(30)42-44-35-33(60(54,55)56)19-21-17-23(11-13-25(21)37(35)46)40-38(47)39-22-10-12-24-20(16-22)18-32(59(51,52)53)34(36(24)45)43-41-28-14-15-31(58(48,49)50)27-7-3-2-6-26(27)28;;;/h2-19,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/b43-41+,44-42+;;;
InChIKeySWOIBDOCEZFIRB-NHBKGLTJSA-N
XLogP7.64
TPSA303.37 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500941.84
LogP ≤ 57.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate
CID 4186805
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
trisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate
CID 170843105
trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate
CID 102269073
7-[[4,6-bis(2-aminopropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 165363660
7-anilino-3-[[4-[[2,5-dimethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200907
3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 137142815
1-[[4-(2-azaniumylpropylamino)-6-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ylazanium
CID 137248502
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189854
CID 170845776
CID 170845776
3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 136594043
7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200938

Frequently Asked Questions

What is the IUPAC name of CID 137212525?
The IUPAC name of CID 137212525 (CID 137212525) is not available.
What is the SMILES notation for CID 137212525?
The canonical SMILES for CID 137212525 is COc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)c(/N=N/c5ccc(S(=O)(=O)O)c6ccccc56)c(S(=O)(=O)O)cc4c3)ccc2c1O.[Na].[Na].[Na].
What is the InChIKey of CID 137212525?
The InChIKey is SWOIBDOCEZFIRB-NHBKGLTJSA-N. The full InChI is InChI=1S/C38H28N6O13S3.3Na/c1-57-30-9-5-4-8-29(30)42-44-35-33(60(54,55)56)19-21-17-23(11-13-25(21)37(35)46)40-38(47)39-22-10-12-24-20(16-22)18-32(59(51,52)53)34(36(24)45)43-41-28-14-15-31(58(48,49)50)27-7-3-2-6-26(27)28;;;/h2-19,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/b43-41+,44-42+;;;.
What are the key properties of CID 137212525?
CID 137212525 has a molecular weight of 941.84 g/mol, XLogP of 7.64, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137212525 is sourced from PubChem (CID 137212525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).