CID 59973247

C25H25Cl2N2O5S+ — CID 59973247

IUPAC—
SMILES[CH]CC[n+]1c(/C=C(\C=C2\Oc3ccc(Cl)cc3N2CCCS(=O)(=O)O)CC)oc2ccc(Cl)cc21
InChIInChI=1S/C25H24Cl2N2O5S/c1-3-10-28-20-15-18(26)6-8-22(20)33-24(28)13-17(4-2)14-25-29(11-5-12-35(30,31)32)21-16-19(27)7-9-23(21)34-25/h1,6-9,13-16H,3-5,10-12H2,2H3/p+1
InChIKeyAWAABPANLZNSAN-UHFFFAOYSA-O
MW536.46 g/mol
LogP5.94
Rot. Bonds9

About CID 59973247

CID 59973247 (PubChem CID 59973247) has the molecular formula C25H25Cl2N2O5S+ and a molecular weight of 536.46 g/mol.

Molecular Properties

Compound NameCID 59973247
PubChem CID59973247
Molecular FormulaC25H25Cl2N2O5S+
Molecular Weight536.46 g/mol
Exact Mass535.09
IUPAC Name—
SMILES[CH]CC[n+]1c(/C=C(\C=C2\Oc3ccc(Cl)cc3N2CCCS(=O)(=O)O)CC)oc2ccc(Cl)cc21
InChIInChI=1S/C25H24Cl2N2O5S/c1-3-10-28-20-15-18(26)6-8-22(20)33-24(28)13-17(4-2)14-25-29(11-5-12-35(30,31)32)21-16-19(27)7-9-23(21)34-25/h1,6-9,13-16H,3-5,10-12H2,2H3/p+1
InChIKeyAWAABPANLZNSAN-UHFFFAOYSA-O
XLogP5.94
TPSA83.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
CID 59109493
disodium;3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 102175789
3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium
CID 91506198
3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 45048256
sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 90474639
3-[(2Z)-5-chloro-2-[(2E)-2-[[5-thiophen-2-yl-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 20600298
3-[(2E)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 90474452
4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-6-methyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
CID 59904335
3-[5-chloro-2-[2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 73192120
3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 54508861
3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
CID 72509078
CID 170853610
CID 170853610

Frequently Asked Questions

What is the IUPAC name of CID 59973247?
The IUPAC name of CID 59973247 (CID 59973247) is not available.
What is the SMILES notation for CID 59973247?
The canonical SMILES for CID 59973247 is [CH]CC[n+]1c(/C=C(\C=C2\Oc3ccc(Cl)cc3N2CCCS(=O)(=O)O)CC)oc2ccc(Cl)cc21.
What is the InChIKey of CID 59973247?
The InChIKey is AWAABPANLZNSAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24Cl2N2O5S/c1-3-10-28-20-15-18(26)6-8-22(20)33-24(28)13-17(4-2)14-25-29(11-5-12-35(30,31)32)21-16-19(27)7-9-23(21)34-25/h1,6-9,13-16H,3-5,10-12H2,2H3/p+1.
What are the key properties of CID 59973247?
CID 59973247 has a molecular weight of 536.46 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59973247 is sourced from PubChem (CID 59973247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).