CID 173140388

C16H12N4Na2O10S2 — CID 173140388

IUPAC—
SMILESNc1c(/N=N/c2ccc([N+](=O)[O-])cc2O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12.[Na].[Na]
InChIInChI=1S/C16H12N4O10S2.2Na/c17-15-14-7(3-9(6-12(14)22)31(25,26)27)4-13(32(28,29)30)16(15)19-18-10-2-1-8(20(23)24)5-11(10)21;;/h1-6,21-22H,17H2,(H,25,26,27)(H,28,29,30);;/b19-18+;;
InChIKeyKONBBPAOQDATJR-BUFQOAPZSA-N
MW530.40 g/mol
LogP1.89
Rot. Bonds5

About CID 173140388

CID 173140388 (PubChem CID 173140388) has the molecular formula C16H12N4Na2O10S2 and a molecular weight of 530.40 g/mol.

Molecular Properties

Compound NameCID 173140388
PubChem CID173140388
Molecular FormulaC16H12N4Na2O10S2
Molecular Weight530.40 g/mol
Exact Mass529.98
IUPAC Name—
SMILESNc1c(/N=N/c2ccc([N+](=O)[O-])cc2O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12.[Na].[Na]
InChIInChI=1S/C16H12N4O10S2.2Na/c17-15-14-7(3-9(6-12(14)22)31(25,26)27)4-13(32(28,29)30)16(15)19-18-10-2-1-8(20(23)24)5-11(10)21;;/h1-6,21-22H,17H2,(H,25,26,27)(H,28,29,30);;/b19-18+;;
InChIKeyKONBBPAOQDATJR-BUFQOAPZSA-N
XLogP1.89
TPSA243.08 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.40
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135430936
CID 137180826
CID 137180826
bis(5-amino-4-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid);chromium;hydron
CID 163360292
3-[[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135812913
ACID BLACK 41 (C.I. 20480)
CID 137228286
[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium
CID 136642543
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136714800
disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 137140608
CID 137242219
CID 137242219
CID 170852673
CID 170852673
CID 137218003
CID 137218003

Frequently Asked Questions

What is the IUPAC name of CID 173140388?
The IUPAC name of CID 173140388 (CID 173140388) is not available.
What is the SMILES notation for CID 173140388?
The canonical SMILES for CID 173140388 is Nc1c(/N=N/c2ccc([N+](=O)[O-])cc2O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12.[Na].[Na].
What is the InChIKey of CID 173140388?
The InChIKey is KONBBPAOQDATJR-BUFQOAPZSA-N. The full InChI is InChI=1S/C16H12N4O10S2.2Na/c17-15-14-7(3-9(6-12(14)22)31(25,26)27)4-13(32(28,29)30)16(15)19-18-10-2-1-8(20(23)24)5-11(10)21;;/h1-6,21-22H,17H2,(H,25,26,27)(H,28,29,30);;/b19-18+;;.
What are the key properties of CID 173140388?
CID 173140388 has a molecular weight of 530.40 g/mol, XLogP of 1.89, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173140388 is sourced from PubChem (CID 173140388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).