CID 170853610

C37H36KN2O8S2 — CID 170853610

IUPAC—
SMILESCCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-])C=C1Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)O.[K]
InChIInChI=1S/C37H36N2O8S2.K/c1-2-27(23-36-38(19-9-21-48(40,41)42)32-25-30(15-17-34(32)46-36)28-11-5-3-6-12-28)24-37-39(20-10-22-49(43,44)45)33-26-31(16-18-35(33)47-37)29-13-7-4-8-14-29;/h3-8,11-18,23-26H,2,9-10,19-22H2,1H3,(H-,40,41,42,43,44,45);
InChIKeyXRGZKJJFWOTWDE-UHFFFAOYSA-N
MW739.93 g/mol
LogP6.42
Rot. Bonds13

About CID 170853610

CID 170853610 (PubChem CID 170853610) has the molecular formula C37H36KN2O8S2 and a molecular weight of 739.93 g/mol.

Molecular Properties

Compound NameCID 170853610
PubChem CID170853610
Molecular FormulaC37H36KN2O8S2
Molecular Weight739.93 g/mol
Exact Mass739.16
IUPAC Name—
SMILESCCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-])C=C1Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)O.[K]
InChIInChI=1S/C37H36N2O8S2.K/c1-2-27(23-36-38(19-9-21-48(40,41)42)32-25-30(15-17-34(32)46-36)28-11-5-3-6-12-28)24-37-39(20-10-22-49(43,44)45)33-26-31(16-18-35(33)47-37)29-13-7-4-8-14-29;/h3-8,11-18,23-26H,2,9-10,19-22H2,1H3,(H-,40,41,42,43,44,45);
InChIKeyXRGZKJJFWOTWDE-UHFFFAOYSA-N
XLogP6.42
TPSA141.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.93
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 43834516
sodium 3-[(2Z)-5-phenyl-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 6438084
potassium 3-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 6454396
sodium 3-[(2E)-5-phenyl-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 88607230
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
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
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-[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-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 59885153
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
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
4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 59875433

Frequently Asked Questions

What is the IUPAC name of CID 170853610?
The IUPAC name of CID 170853610 (CID 170853610) is not available.
What is the SMILES notation for CID 170853610?
The canonical SMILES for CID 170853610 is CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-])C=C1Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)O.[K].
What is the InChIKey of CID 170853610?
The InChIKey is XRGZKJJFWOTWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O8S2.K/c1-2-27(23-36-38(19-9-21-48(40,41)42)32-25-30(15-17-34(32)46-36)28-11-5-3-6-12-28)24-37-39(20-10-22-49(43,44)45)33-26-31(16-18-35(33)47-37)29-13-7-4-8-14-29;/h3-8,11-18,23-26H,2,9-10,19-22H2,1H3,(H-,40,41,42,43,44,45);.
What are the key properties of CID 170853610?
CID 170853610 has a molecular weight of 739.93 g/mol, XLogP of 6.42, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170853610 is sourced from PubChem (CID 170853610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).