dichlorotin(2+);bis(propan-2-yl 2-imino-1-oxidoquinoline-3-carboxylate)

C26H26Cl2N4O6Sn — CID 66575554

IUPACdichlorotin(2+);bis(propan-2-yl 2-imino-1-oxidoquinoline-3-carboxylate)
SMILESCl[Sn+2]Cl.[H]/N=c1/c(C(=O)OC(C)C)cc2ccccc2n1[O-].[H]/N=c1/c(C(=O)OC(C)C)cc2ccccc2n1[O-]
InChIInChI=1S/2C13H13N2O3.2ClH.Sn/c2*1-8(2)18-13(16)10-7-9-5-3-4-6-11(9)15(17)12(10)14;;;/h2*3-8,14H,1-2H3;2*1H;/q2*-1;;;+4/p-2/b2*14-12-;;;
InChIKeyKNCDIUBUURPSAS-MGYRAMOTSA-L
MW680.13 g/mol
LogP5.06
Rot. Bonds4

About dichlorotin(2+);bis(propan-2-yl 2-imino-1-oxidoquinoline-3-carboxylate)

dichlorotin(2+);bis(propan-2-yl 2-imino-1-oxidoquinoline-3-carboxylate) (PubChem CID 66575554) has the molecular formula C26H26Cl2N4O6Sn and a molecular weight of 680.13 g/mol. Its IUPAC name is dichlorotin(2+);bis(propan-2-yl 2-imino-1-oxidoquinoline-3-carboxylate).

Molecular Properties

Compound Namedichlorotin(2+);bis(propan-2-yl 2-imino-1-oxidoquinoline-3-carboxylate)
PubChem CID66575554
Molecular FormulaC26H26Cl2N4O6Sn
Molecular Weight680.13 g/mol
Exact Mass680.03
IUPAC Namedichlorotin(2+);bis(propan-2-yl 2-imino-1-oxidoquinoline-3-carboxylate)
SMILESCl[Sn+2]Cl.[H]/N=c1/c(C(=O)OC(C)C)cc2ccccc2n1[O-].[H]/N=c1/c(C(=O)OC(C)C)cc2ccccc2n1[O-]
InChIInChI=1S/2C13H13N2O3.2ClH.Sn/c2*1-8(2)18-13(16)10-7-9-5-3-4-6-11(9)15(17)12(10)14;;;/h2*3-8,14H,1-2H3;2*1H;/q2*-1;;;+4/p-2/b2*14-12-;;;
InChIKeyKNCDIUBUURPSAS-MGYRAMOTSA-L
XLogP5.06
TPSA156.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.13
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichlorotin(2+);bis(propan-2-yl 2-imino-1-oxidoquinoline-3-carboxylate)?
The IUPAC name of dichlorotin(2+);bis(propan-2-yl 2-imino-1-oxidoquinoline-3-carboxylate) (CID 66575554) is dichlorotin(2+);bis(propan-2-yl 2-imino-1-oxidoquinoline-3-carboxylate).
What is the SMILES notation for dichlorotin(2+);bis(propan-2-yl 2-imino-1-oxidoquinoline-3-carboxylate)?
The canonical SMILES for dichlorotin(2+);bis(propan-2-yl 2-imino-1-oxidoquinoline-3-carboxylate) is Cl[Sn+2]Cl.[H]/N=c1/c(C(=O)OC(C)C)cc2ccccc2n1[O-].[H]/N=c1/c(C(=O)OC(C)C)cc2ccccc2n1[O-].
What is the InChIKey of dichlorotin(2+);bis(propan-2-yl 2-imino-1-oxidoquinoline-3-carboxylate)?
The InChIKey is KNCDIUBUURPSAS-MGYRAMOTSA-L. The full InChI is InChI=1S/2C13H13N2O3.2ClH.Sn/c2*1-8(2)18-13(16)10-7-9-5-3-4-6-11(9)15(17)12(10)14;;;/h2*3-8,14H,1-2H3;2*1H;/q2*-1;;;+4/p-2/b2*14-12-;;;.
What are the key properties of dichlorotin(2+);bis(propan-2-yl 2-imino-1-oxidoquinoline-3-carboxylate)?
dichlorotin(2+);bis(propan-2-yl 2-imino-1-oxidoquinoline-3-carboxylate) has a molecular weight of 680.13 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotin(2+);bis(propan-2-yl 2-imino-1-oxidoquinoline-3-carboxylate) is sourced from PubChem (CID 66575554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).