CID 170845603

C30H24N6Na2O7S2 — CID 170845603

IUPAC—
SMILESCc1cc(NC(=O)c2ccc(N)cc2)ccc1/N=N/c1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)cc1.[Na].[Na]
InChIInChI=1S/C30H24N6O7S2.2Na/c1-18-14-24(32-30(37)19-2-5-21(31)6-3-19)12-13-28(18)36-34-23-10-8-22(9-11-23)33-35-25-7-4-20-15-26(44(38,39)40)17-29(27(20)16-25)45(41,42)43;;/h2-17H,31H2,1H3,(H,32,37)(H,38,39,40)(H,41,42,43);;/b35-33+,36-34+;;
InChIKeyMWSRADCLXSZBFZ-UUIOKUIJSA-N
MW690.67 g/mol
LogP6.55
Rot. Bonds8

About CID 170845603

CID 170845603 (PubChem CID 170845603) has the molecular formula C30H24N6Na2O7S2 and a molecular weight of 690.67 g/mol.

Molecular Properties

Compound NameCID 170845603
PubChem CID170845603
Molecular FormulaC30H24N6Na2O7S2
Molecular Weight690.67 g/mol
Exact Mass690.09
IUPAC Name—
SMILESCc1cc(NC(=O)c2ccc(N)cc2)ccc1/N=N/c1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)cc1.[Na].[Na]
InChIInChI=1S/C30H24N6O7S2.2Na/c1-18-14-24(32-30(37)19-2-5-21(31)6-3-19)12-13-28(18)36-34-23-10-8-22(9-11-23)33-35-25-7-4-20-15-26(44(38,39)40)17-29(27(20)16-25)45(41,42)43;;/h2-17H,31H2,1H3,(H,32,37)(H,38,39,40)(H,41,42,43);;/b35-33+,36-34+;;
InChIKeyMWSRADCLXSZBFZ-UUIOKUIJSA-N
XLogP6.55
TPSA213.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.67
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 71440542
trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate
CID 6454997
sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 135422260
sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate
CID 23668789
7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89274719
7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89321172
7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 143799559
7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[[3-methyl-4-[[4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194789
7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89047064
CID 170843193
CID 170843193
7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136775141
disodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate
CID 21343292

Frequently Asked Questions

What is the IUPAC name of CID 170845603?
The IUPAC name of CID 170845603 (CID 170845603) is not available.
What is the SMILES notation for CID 170845603?
The canonical SMILES for CID 170845603 is Cc1cc(NC(=O)c2ccc(N)cc2)ccc1/N=N/c1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)cc1.[Na].[Na].
What is the InChIKey of CID 170845603?
The InChIKey is MWSRADCLXSZBFZ-UUIOKUIJSA-N. The full InChI is InChI=1S/C30H24N6O7S2.2Na/c1-18-14-24(32-30(37)19-2-5-21(31)6-3-19)12-13-28(18)36-34-23-10-8-22(9-11-23)33-35-25-7-4-20-15-26(44(38,39)40)17-29(27(20)16-25)45(41,42)43;;/h2-17H,31H2,1H3,(H,32,37)(H,38,39,40)(H,41,42,43);;/b35-33+,36-34+;;.
What are the key properties of CID 170845603?
CID 170845603 has a molecular weight of 690.67 g/mol, XLogP of 6.55, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845603 is sourced from PubChem (CID 170845603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).