3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N,7-dimethyl-N-(3-nitrophenyl)-6,7-dihydro-2,1λ2-benzazastannol-6-amine

C24H21N3O4Sn — CID 142037667

IUPAC3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N,7-dimethyl-N-(3-nitrophenyl)-6,7-dihydro-2,1λ2-benzazastannol-6-amine
SMILESCC1C2=C(C=CC1N(C)c1cccc([N+](=O)[O-])c1)C(/C=C/c1ccc3c(c1)OCO3)=N[Sn]2
InChIInChI=1S/C24H21N3O4.Sn/c1-16-12-18(21(25)9-6-17-7-11-23-24(13-17)31-15-30-23)8-10-22(16)26(2)19-4-3-5-20(14-19)27(28)29;/h3-11,13-14,16,22H,15H2,1-2H3;/q-1;+1/b9-6+;
InChIKeyFKKAXSWKBXTYIC-MLBSPLJJSA-N
MW534.16 g/mol
LogP4.38
Rot. Bonds5

About 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N,7-dimethyl-N-(3-nitrophenyl)-6,7-dihydro-2,1λ2-benzazastannol-6-amine

3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N,7-dimethyl-N-(3-nitrophenyl)-6,7-dihydro-2,1λ2-benzazastannol-6-amine (PubChem CID 142037667) has the molecular formula C24H21N3O4Sn and a molecular weight of 534.16 g/mol. Its IUPAC name is 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N,7-dimethyl-N-(3-nitrophenyl)-6,7-dihydro-2,1λ2-benzazastannol-6-amine.

Molecular Properties

Compound Name3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N,7-dimethyl-N-(3-nitrophenyl)-6,7-dihydro-2,1λ2-benzazastannol-6-amine
PubChem CID142037667
Molecular FormulaC24H21N3O4Sn
Molecular Weight534.16 g/mol
Exact Mass535.06
IUPAC Name3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N,7-dimethyl-N-(3-nitrophenyl)-6,7-dihydro-2,1λ2-benzazastannol-6-amine
SMILESCC1C2=C(C=CC1N(C)c1cccc([N+](=O)[O-])c1)C(/C=C/c1ccc3c(c1)OCO3)=N[Sn]2
InChIInChI=1S/C24H21N3O4.Sn/c1-16-12-18(21(25)9-6-17-7-11-23-24(13-17)31-15-30-23)8-10-22(16)26(2)19-4-3-5-20(14-19)27(28)29;/h3-11,13-14,16,22H,15H2,1-2H3;/q-1;+1/b9-6+;
InChIKeyFKKAXSWKBXTYIC-MLBSPLJJSA-N
XLogP4.38
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.16
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N,7-dimethyl-N-(3-nitrophenyl)-6,7-dihydro-2,1λ2-benzazastannol-6-amine?
The IUPAC name of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N,7-dimethyl-N-(3-nitrophenyl)-6,7-dihydro-2,1λ2-benzazastannol-6-amine (CID 142037667) is 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N,7-dimethyl-N-(3-nitrophenyl)-6,7-dihydro-2,1λ2-benzazastannol-6-amine.
What is the SMILES notation for 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N,7-dimethyl-N-(3-nitrophenyl)-6,7-dihydro-2,1λ2-benzazastannol-6-amine?
The canonical SMILES for 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N,7-dimethyl-N-(3-nitrophenyl)-6,7-dihydro-2,1λ2-benzazastannol-6-amine is CC1C2=C(C=CC1N(C)c1cccc([N+](=O)[O-])c1)C(/C=C/c1ccc3c(c1)OCO3)=N[Sn]2.
What is the InChIKey of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N,7-dimethyl-N-(3-nitrophenyl)-6,7-dihydro-2,1λ2-benzazastannol-6-amine?
The InChIKey is FKKAXSWKBXTYIC-MLBSPLJJSA-N. The full InChI is InChI=1S/C24H21N3O4.Sn/c1-16-12-18(21(25)9-6-17-7-11-23-24(13-17)31-15-30-23)8-10-22(16)26(2)19-4-3-5-20(14-19)27(28)29;/h3-11,13-14,16,22H,15H2,1-2H3;/q-1;+1/b9-6+;.
What are the key properties of 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N,7-dimethyl-N-(3-nitrophenyl)-6,7-dihydro-2,1λ2-benzazastannol-6-amine?
3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N,7-dimethyl-N-(3-nitrophenyl)-6,7-dihydro-2,1λ2-benzazastannol-6-amine has a molecular weight of 534.16 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N,7-dimethyl-N-(3-nitrophenyl)-6,7-dihydro-2,1λ2-benzazastannol-6-amine is sourced from PubChem (CID 142037667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).