CID 143787315

C32H39Cl2N6O5S+ — CID 143787315

IUPAC—
SMILESCOc1cc(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCC[S+](C)(=O)O)CC2)c(OC)nn1
InChIInChI=1S/C32H38Cl2N6O5S/c1-31(22-7-11-24(33)12-8-22)32(2,23-9-13-25(34)14-10-23)40(28(35-31)26-21-27(44-3)36-37-29(26)45-4)30(41)39-18-16-38(17-19-39)15-6-20-46(5,42)43/h7-14,21H,6,15-20H2,1-5H3/p+1/t31-,32+/m0/s1
InChIKeyRFHZUBYNMUNUKL-AJQTZOPKSA-O
MW690.67 g/mol
LogP5.42
Rot. Bonds9

About CID 143787315

CID 143787315 (PubChem CID 143787315) has the molecular formula C32H39Cl2N6O5S+ and a molecular weight of 690.67 g/mol.

Molecular Properties

Compound NameCID 143787315
PubChem CID143787315
Molecular FormulaC32H39Cl2N6O5S+
Molecular Weight690.67 g/mol
Exact Mass689.21
IUPAC Name—
SMILESCOc1cc(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCC[S+](C)(=O)O)CC2)c(OC)nn1
InChIInChI=1S/C32H38Cl2N6O5S/c1-31(22-7-11-24(33)12-8-22)32(2,23-9-13-25(34)14-10-23)40(28(35-31)26-21-27(44-3)36-37-29(26)45-4)30(41)39-18-16-38(17-19-39)15-6-20-46(5,42)43/h7-14,21H,6,15-20H2,1-5H3/p+1/t31-,32+/m0/s1
InChIKeyRFHZUBYNMUNUKL-AJQTZOPKSA-O
XLogP5.42
TPSA120.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.67
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 143787315?
The IUPAC name of CID 143787315 (CID 143787315) is not available.
What is the SMILES notation for CID 143787315?
The canonical SMILES for CID 143787315 is COc1cc(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCC[S+](C)(=O)O)CC2)c(OC)nn1.
What is the InChIKey of CID 143787315?
The InChIKey is RFHZUBYNMUNUKL-AJQTZOPKSA-O. The full InChI is InChI=1S/C32H38Cl2N6O5S/c1-31(22-7-11-24(33)12-8-22)32(2,23-9-13-25(34)14-10-23)40(28(35-31)26-21-27(44-3)36-37-29(26)45-4)30(41)39-18-16-38(17-19-39)15-6-20-46(5,42)43/h7-14,21H,6,15-20H2,1-5H3/p+1/t31-,32+/m0/s1.
What are the key properties of CID 143787315?
CID 143787315 has a molecular weight of 690.67 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143787315 is sourced from PubChem (CID 143787315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).