2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one

C34H40N4O2 — CID 118017139

IUPAC2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
SMILESC=CCN(CC=C)CCN1C(=O)c2ccccc2C12c1cc(C)c(NCC)cc1Oc1cc(NCC)c(C)cc12
InChIInChI=1S/C34H40N4O2/c1-7-15-37(16-8-2)17-18-38-33(39)25-13-11-12-14-26(25)34(38)27-19-23(5)29(35-9-3)21-31(27)40-32-22-30(36-10-4)24(6)20-28(32)34/h7-8,11-14,19-22,35-36H,1-2,9-10,15-18H2,3-6H3
InChIKeyVERXXMRHNWMXLD-UHFFFAOYSA-N
MW536.72 g/mol
LogP6.69
Rot. Bonds11

About 2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one

2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 118017139) has the molecular formula C34H40N4O2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
PubChem CID118017139
Molecular FormulaC34H40N4O2
Molecular Weight536.72 g/mol
Exact Mass536.32
IUPAC Name2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
SMILESC=CCN(CC=C)CCN1C(=O)c2ccccc2C12c1cc(C)c(NCC)cc1Oc1cc(NCC)c(C)cc12
InChIInChI=1S/C34H40N4O2/c1-7-15-37(16-8-2)17-18-38-33(39)25-13-11-12-14-26(25)34(38)27-19-23(5)29(35-9-3)21-31(27)40-32-22-30(36-10-4)24(6)20-28(32)34/h7-8,11-14,19-22,35-36H,1-2,9-10,15-18H2,3-6H3
InChIKeyVERXXMRHNWMXLD-UHFFFAOYSA-N
XLogP6.69
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one (CID 118017139) is 2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one is C=CCN(CC=C)CCN1C(=O)c2ccccc2C12c1cc(C)c(NCC)cc1Oc1cc(NCC)c(C)cc12.
What is the InChIKey of 2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is VERXXMRHNWMXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O2/c1-7-15-37(16-8-2)17-18-38-33(39)25-13-11-12-14-26(25)34(38)27-19-23(5)29(35-9-3)21-31(27)40-32-22-30(36-10-4)24(6)20-28(32)34/h7-8,11-14,19-22,35-36H,1-2,9-10,15-18H2,3-6H3.
What are the key properties of 2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 536.72 g/mol, XLogP of 6.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 118017139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).