CID 160928997

C18H14FI2N3Na3O12S4- — CID 160928997

IUPAC—
SMILESF[I-]I.Nc1c(/N=N/c2ccc(S(=O)(=O)CCOSOO[O-])cc2)cc(S(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc12.[Na+].[Na+].[Na+]
InChIInChI=1S/C18H17N3O12S4.FI2.3Na/c19-18-15-9-13(36(25,26)27)5-6-14(15)17(37(28,29)30)10-16(18)21-20-11-1-3-12(4-2-11)35(23,24)8-7-31-34-33-32-22;1-3-2;;;/h1-6,9-10,22H,7-8,19H2,(H,25,26,27)(H,28,29,30);;;;/q;-1;3*+1/p-3/b21-20+;;;;
InChIKeyALRGVYLQPOTFSA-MKMLRUMESA-K
MW934.36 g/mol
LogP-9.46
Rot. Bonds11

About CID 160928997

CID 160928997 (PubChem CID 160928997) has the molecular formula C18H14FI2N3Na3O12S4- and a molecular weight of 934.36 g/mol.

Molecular Properties

Compound NameCID 160928997
PubChem CID160928997
Molecular FormulaC18H14FI2N3Na3O12S4-
Molecular Weight934.36 g/mol
Exact Mass933.72
IUPAC Name—
SMILESF[I-]I.Nc1c(/N=N/c2ccc(S(=O)(=O)CCOSOO[O-])cc2)cc(S(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc12.[Na+].[Na+].[Na+]
InChIInChI=1S/C18H17N3O12S4.FI2.3Na/c19-18-15-9-13(36(25,26)27)5-6-14(15)17(37(28,29)30)10-16(18)21-20-11-1-3-12(4-2-11)35(23,24)8-7-31-34-33-32-22;1-3-2;;;/h1-6,9-10,22H,7-8,19H2,(H,25,26,27)(H,28,29,30);;;;/q;-1;3*+1/p-3/b21-20+;;;;
InChIKeyALRGVYLQPOTFSA-MKMLRUMESA-K
XLogP-9.46
TPSA250.03 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.36
LogP ≤ 5-9.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59794906
tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59836847
disodium;2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59836755
disodium;4-acetamido-2-methyl-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59858344
trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate
CID 59012424
tetrasodium;2-[[2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-oxidoperoxysulfanylnaphthalene-1-sulfonate
CID 59858578
disodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate
CID 59858299
disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59836876
trisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate
CID 22886089
tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate
CID 21028762
2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid
CID 21028671
tetrasodium;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1-sulfonate;methane
CID 160782154

Frequently Asked Questions

What is the IUPAC name of CID 160928997?
The IUPAC name of CID 160928997 (CID 160928997) is not available.
What is the SMILES notation for CID 160928997?
The canonical SMILES for CID 160928997 is F[I-]I.Nc1c(/N=N/c2ccc(S(=O)(=O)CCOSOO[O-])cc2)cc(S(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc12.[Na+].[Na+].[Na+].
What is the InChIKey of CID 160928997?
The InChIKey is ALRGVYLQPOTFSA-MKMLRUMESA-K. The full InChI is InChI=1S/C18H17N3O12S4.FI2.3Na/c19-18-15-9-13(36(25,26)27)5-6-14(15)17(37(28,29)30)10-16(18)21-20-11-1-3-12(4-2-11)35(23,24)8-7-31-34-33-32-22;1-3-2;;;/h1-6,9-10,22H,7-8,19H2,(H,25,26,27)(H,28,29,30);;;;/q;-1;3*+1/p-3/b21-20+;;;;.
What are the key properties of CID 160928997?
CID 160928997 has a molecular weight of 934.36 g/mol, XLogP of -9.46, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160928997 is sourced from PubChem (CID 160928997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).