CID 149088614

C29H32F6IN2O8S- — CID 149088614

IUPAC—
SMILESCCO[I-](OCC)(OCC)SCCCNC(=O)c1cc(C(c2ccc3c(c2)C(=O)N(C)C3=O)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C29H32F6IN2O8S/c1-5-44-36(45-6-2,46-7-3)47-14-8-13-37-23(39)21-15-17(10-12-20(21)26(42)43)27(28(30,31)32,29(33,34)35)18-9-11-19-22(16-18)25(41)38(4)24(19)40/h9-12,15-16H,5-8,13-14H2,1-4H3,(H,37,39)(H,42,43)/q-1
InChIKeyPIAYLKXBGGIMPN-UHFFFAOYSA-N
MW809.54 g/mol
LogP2.80
Rot. Bonds15

About CID 149088614

CID 149088614 (PubChem CID 149088614) has the molecular formula C29H32F6IN2O8S- and a molecular weight of 809.54 g/mol.

Molecular Properties

Compound NameCID 149088614
PubChem CID149088614
Molecular FormulaC29H32F6IN2O8S-
Molecular Weight809.54 g/mol
Exact Mass809.08
IUPAC Name—
SMILESCCO[I-](OCC)(OCC)SCCCNC(=O)c1cc(C(c2ccc3c(c2)C(=O)N(C)C3=O)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C29H32F6IN2O8S/c1-5-44-36(45-6-2,46-7-3)47-14-8-13-37-23(39)21-15-17(10-12-20(21)26(42)43)27(28(30,31)32,29(33,34)35)18-9-11-19-22(16-18)25(41)38(4)24(19)40/h9-12,15-16H,5-8,13-14H2,1-4H3,(H,37,39)(H,42,43)/q-1
InChIKeyPIAYLKXBGGIMPN-UHFFFAOYSA-N
XLogP2.80
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500809.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 149088614?
The IUPAC name of CID 149088614 (CID 149088614) is not available.
What is the SMILES notation for CID 149088614?
The canonical SMILES for CID 149088614 is CCO[I-](OCC)(OCC)SCCCNC(=O)c1cc(C(c2ccc3c(c2)C(=O)N(C)C3=O)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of CID 149088614?
The InChIKey is PIAYLKXBGGIMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6IN2O8S/c1-5-44-36(45-6-2,46-7-3)47-14-8-13-37-23(39)21-15-17(10-12-20(21)26(42)43)27(28(30,31)32,29(33,34)35)18-9-11-19-22(16-18)25(41)38(4)24(19)40/h9-12,15-16H,5-8,13-14H2,1-4H3,(H,37,39)(H,42,43)/q-1.
What are the key properties of CID 149088614?
CID 149088614 has a molecular weight of 809.54 g/mol, XLogP of 2.80, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149088614 is sourced from PubChem (CID 149088614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).