CID 163769287

C38H54IO2S- — CID 163769287

IUPAC—
SMILESCC(C)CCc1cc(C=C2C(=O)C(C=C3C=C(CCC(C)(C)C)[I-]C(CCC(C)(C)C)=C3)=C2[O-])cc(CCC(C)C)[s+]1
InChIInChI=1S/C38H55IO2S/c1-25(2)11-13-31-21-28(22-32(42-31)14-12-26(3)4)24-34-35(40)33(36(34)41)23-27-19-29(15-17-37(5,6)7)39-30(20-27)16-18-38(8,9)10/h19-26,40H,11-18H2,1-10H3/p-1
InChIKeyNTFMVCPWVUAMQB-UHFFFAOYSA-M
MW701.82 g/mol
LogP7.24
Rot. Bonds12

About CID 163769287

CID 163769287 (PubChem CID 163769287) has the molecular formula C38H54IO2S- and a molecular weight of 701.82 g/mol.

Molecular Properties

Compound NameCID 163769287
PubChem CID163769287
Molecular FormulaC38H54IO2S-
Molecular Weight701.82 g/mol
Exact Mass701.29
IUPAC Name—
SMILESCC(C)CCc1cc(C=C2C(=O)C(C=C3C=C(CCC(C)(C)C)[I-]C(CCC(C)(C)C)=C3)=C2[O-])cc(CCC(C)C)[s+]1
InChIInChI=1S/C38H55IO2S/c1-25(2)11-13-31-21-28(22-32(42-31)14-12-26(3)4)24-34-35(40)33(36(34)41)23-27-19-29(15-17-37(5,6)7)39-30(20-27)16-18-38(8,9)10/h19-26,40H,11-18H2,1-10H3/p-1
InChIKeyNTFMVCPWVUAMQB-UHFFFAOYSA-M
XLogP7.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.82
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 163769287 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 163769287?
The IUPAC name of CID 163769287 (CID 163769287) is not available.
What is the SMILES notation for CID 163769287?
The canonical SMILES for CID 163769287 is CC(C)CCc1cc(C=C2C(=O)C(C=C3C=C(CCC(C)(C)C)[I-]C(CCC(C)(C)C)=C3)=C2[O-])cc(CCC(C)C)[s+]1.
What is the InChIKey of CID 163769287?
The InChIKey is NTFMVCPWVUAMQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H55IO2S/c1-25(2)11-13-31-21-28(22-32(42-31)14-12-26(3)4)24-34-35(40)33(36(34)41)23-27-19-29(15-17-37(5,6)7)39-30(20-27)16-18-38(8,9)10/h19-26,40H,11-18H2,1-10H3/p-1.
What are the key properties of CID 163769287?
CID 163769287 has a molecular weight of 701.82 g/mol, XLogP of 7.24, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163769287 is sourced from PubChem (CID 163769287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).