CID 170846621

C17H14ClN3NaO7S2 — CID 170846621

IUPAC—
SMILESCc1cc(/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)c(S(=O)(=O)O)cc1Cl.[Na]
InChIInChI=1S/C17H14ClN3O7S2.Na/c1-8-4-13(15(7-11(8)18)30(26,27)28)20-21-17-12(19)3-2-9-5-10(29(23,24)25)6-14(22)16(9)17;/h2-7,22H,19H2,1H3,(H,23,24,25)(H,26,27,28);/b21-20+;
InChIKeyDGBDOMGCFQFTKS-ANVLNOONSA-N
MW494.89 g/mol
LogP3.62
Rot. Bonds4

About CID 170846621

CID 170846621 (PubChem CID 170846621) has the molecular formula C17H14ClN3NaO7S2 and a molecular weight of 494.89 g/mol.

Molecular Properties

Compound NameCID 170846621
PubChem CID170846621
Molecular FormulaC17H14ClN3NaO7S2
Molecular Weight494.89 g/mol
Exact Mass493.99
IUPAC Name—
SMILESCc1cc(/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)c(S(=O)(=O)O)cc1Cl.[Na]
InChIInChI=1S/C17H14ClN3O7S2.Na/c1-8-4-13(15(7-11(8)18)30(26,27)28)20-21-17-12(19)3-2-9-5-10(29(23,24)25)6-14(22)16(9)17;/h2-7,22H,19H2,1H3,(H,23,24,25)(H,26,27,28);/b21-20+;
InChIKeyDGBDOMGCFQFTKS-ANVLNOONSA-N
XLogP3.62
TPSA179.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.89
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137194224
CID 170853974
CID 170853974
6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136634101
strontium bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonic acid)
CID 137216273
6-amino-4-hydroxy-5-[[2-sulfo-4-[(2-sulfobenzoyl)amino]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135573290
sodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 135764832
6-amino-4-hydroxy-5-[[4-[(4-methyl-2-sulfophenyl)sulfamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 3023377
6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136988034
5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135565739
5-[[4-[acetyl(ethyl)amino]-3-sulfophenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid
CID 136917521
5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane
CID 136622133
diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136786560

Frequently Asked Questions

What is the IUPAC name of CID 170846621?
The IUPAC name of CID 170846621 (CID 170846621) is not available.
What is the SMILES notation for CID 170846621?
The canonical SMILES for CID 170846621 is Cc1cc(/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)c(S(=O)(=O)O)cc1Cl.[Na].
What is the InChIKey of CID 170846621?
The InChIKey is DGBDOMGCFQFTKS-ANVLNOONSA-N. The full InChI is InChI=1S/C17H14ClN3O7S2.Na/c1-8-4-13(15(7-11(8)18)30(26,27)28)20-21-17-12(19)3-2-9-5-10(29(23,24)25)6-14(22)16(9)17;/h2-7,22H,19H2,1H3,(H,23,24,25)(H,26,27,28);/b21-20+;.
What are the key properties of CID 170846621?
CID 170846621 has a molecular weight of 494.89 g/mol, XLogP of 3.62, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170846621 is sourced from PubChem (CID 170846621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).