CID 88605382

C45H80Cl2N2O3Sn2 — CID 88605382

IUPAC—
SMILESC1CCC([Sn](C2CCCCC2)C2CCCCC2)CC1.C1CCC([Sn](C2CCCCC2)C2CCCCC2)CC1.CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1.O.O
InChIInChI=1S/C9H10Cl2N2O.6C6H11.2H2O.2Sn/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6;6*1-2-4-6-5-3-1;;;;/h3-5H,1-2H3,(H,12,14);6*1H,2-6H2;2*1H2;;
InChIKeyORVDPQXCZIARIO-UHFFFAOYSA-N
MW1005.47 g/mol
LogP14.41
Rot. Bonds7

About CID 88605382

CID 88605382 (PubChem CID 88605382) has the molecular formula C45H80Cl2N2O3Sn2 and a molecular weight of 1005.47 g/mol.

Molecular Properties

Compound NameCID 88605382
PubChem CID88605382
Molecular FormulaC45H80Cl2N2O3Sn2
Molecular Weight1005.47 g/mol
Exact Mass1006.36
IUPAC Name—
SMILESC1CCC([Sn](C2CCCCC2)C2CCCCC2)CC1.C1CCC([Sn](C2CCCCC2)C2CCCCC2)CC1.CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1.O.O
InChIInChI=1S/C9H10Cl2N2O.6C6H11.2H2O.2Sn/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6;6*1-2-4-6-5-3-1;;;;/h3-5H,1-2H3,(H,12,14);6*1H,2-6H2;2*1H2;;
InChIKeyORVDPQXCZIARIO-UHFFFAOYSA-N
XLogP14.41
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.47
LogP ≤ 514.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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cyclopentyl N-(3,4-dichlorophenyl)carbamate
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3-(3,4-dichlorophenyl)-1-methyl-1-(piperidin-4-ylmethyl)urea
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Frequently Asked Questions

What is the IUPAC name of CID 88605382?
The IUPAC name of CID 88605382 (CID 88605382) is not available.
What is the SMILES notation for CID 88605382?
The canonical SMILES for CID 88605382 is C1CCC([Sn](C2CCCCC2)C2CCCCC2)CC1.C1CCC([Sn](C2CCCCC2)C2CCCCC2)CC1.CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1.O.O.
What is the InChIKey of CID 88605382?
The InChIKey is ORVDPQXCZIARIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N2O.6C6H11.2H2O.2Sn/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6;6*1-2-4-6-5-3-1;;;;/h3-5H,1-2H3,(H,12,14);6*1H,2-6H2;2*1H2;;.
What are the key properties of CID 88605382?
CID 88605382 has a molecular weight of 1005.47 g/mol, XLogP of 14.41, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88605382 is sourced from PubChem (CID 88605382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).