CID 6330405

C22H39N2O5Sn — CID 6330405

IUPAC—
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.CCCC[Sn](CCCC)CCCC
InChIInChI=1S/C10H12N2O5.3C4H9.Sn/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17;3*1-3-4-2;/h4-6,13H,3H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyNMEXHQQQSCPNGD-UHFFFAOYSA-N
MW530.27 g/mol
LogP7.60
Rot. Bonds13

About CID 6330405

CID 6330405 (PubChem CID 6330405) has the molecular formula C22H39N2O5Sn and a molecular weight of 530.27 g/mol.

Molecular Properties

Compound NameCID 6330405
PubChem CID6330405
Molecular FormulaC22H39N2O5Sn
Molecular Weight530.27 g/mol
Exact Mass531.19
IUPAC Name—
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.CCCC[Sn](CCCC)CCCC
InChIInChI=1S/C10H12N2O5.3C4H9.Sn/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17;3*1-3-4-2;/h4-6,13H,3H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyNMEXHQQQSCPNGD-UHFFFAOYSA-N
XLogP7.60
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.27
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 6330405?
The IUPAC name of CID 6330405 (CID 6330405) is not available.
What is the SMILES notation for CID 6330405?
The canonical SMILES for CID 6330405 is CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.CCCC[Sn](CCCC)CCCC.
What is the InChIKey of CID 6330405?
The InChIKey is NMEXHQQQSCPNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5.3C4H9.Sn/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17;3*1-3-4-2;/h4-6,13H,3H2,1-2H3;3*1,3-4H2,2H3;.
What are the key properties of CID 6330405?
CID 6330405 has a molecular weight of 530.27 g/mol, XLogP of 7.60, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6330405 is sourced from PubChem (CID 6330405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).