CID 137180826

C16H12N4Na2O10S2 — CID 137180826

IUPAC—
SMILESNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc([N+](=O)[O-])cc3O)c(O)c12.[Na].[Na]
InChIInChI=1S/C16H12N4O10S2.2Na/c17-10-6-9(31(25,26)27)3-7-4-13(32(28,29)30)15(16(22)14(7)10)19-18-11-2-1-8(20(23)24)5-12(11)21;;/h1-6,21-22H,17H2,(H,25,26,27)(H,28,29,30);;/b19-18+;;
InChIKeyMABHKWSNRAQORT-BUFQOAPZSA-N
MW530.40 g/mol
LogP1.89
Rot. Bonds5

About CID 137180826

CID 137180826 (PubChem CID 137180826) has the molecular formula C16H12N4Na2O10S2 and a molecular weight of 530.40 g/mol.

Molecular Properties

Compound NameCID 137180826
PubChem CID137180826
Molecular FormulaC16H12N4Na2O10S2
Molecular Weight530.40 g/mol
Exact Mass529.98
IUPAC Name—
SMILESNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc([N+](=O)[O-])cc3O)c(O)c12.[Na].[Na]
InChIInChI=1S/C16H12N4O10S2.2Na/c17-10-6-9(31(25,26)27)3-7-4-13(32(28,29)30)15(16(22)14(7)10)19-18-11-2-1-8(20(23)24)5-12(11)21;;/h1-6,21-22H,17H2,(H,25,26,27)(H,28,29,30);;/b19-18+;;
InChIKeyMABHKWSNRAQORT-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

bis(5-amino-4-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid);chromium;hydron
CID 163360292
[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
CID 173140388
CID 173140388
sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135430936
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
Trypan Blue, Vetec(TM) reagent grade
CID 135442966
5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen
CID 159274749
tetrasodium;5-amino-4-hydroxy-3-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-6,8-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper
CID 170839245
sodium 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135421783
CID 170852673
CID 170852673
ACID BLACK 41 (C.I. 20480)
CID 137228286
CID 137221822
CID 137221822

Frequently Asked Questions

What is the IUPAC name of CID 137180826?
The IUPAC name of CID 137180826 (CID 137180826) is not available.
What is the SMILES notation for CID 137180826?
The canonical SMILES for CID 137180826 is Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc([N+](=O)[O-])cc3O)c(O)c12.[Na].[Na].
What is the InChIKey of CID 137180826?
The InChIKey is MABHKWSNRAQORT-BUFQOAPZSA-N. The full InChI is InChI=1S/C16H12N4O10S2.2Na/c17-10-6-9(31(25,26)27)3-7-4-13(32(28,29)30)15(16(22)14(7)10)19-18-11-2-1-8(20(23)24)5-12(11)21;;/h1-6,21-22H,17H2,(H,25,26,27)(H,28,29,30);;/b19-18+;;.
What are the key properties of CID 137180826?
CID 137180826 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 137180826 is sourced from PubChem (CID 137180826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).