1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium

C39H43N2+ — CID 59010175

IUPAC1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium
SMILESC[N+]1=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
InChIInChI=1S/C39H43N2/c1-37(2)20-22-41-23-21-38(3,4)32-25-28(24-31(37)36(32)41)16-19-34-39(5,26-27-12-8-7-9-13-27)35-30-15-11-10-14-29(30)17-18-33(35)40(34)6/h7-19,24-25H,20-23,26H2,1-6H3/q+1
InChIKeyYLTDWVUMNQBRLA-UHFFFAOYSA-N
MW539.79 g/mol
LogP8.95
Rot. Bonds4

About 1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium

1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium (PubChem CID 59010175) has the molecular formula C39H43N2+ and a molecular weight of 539.79 g/mol. Its IUPAC name is 1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium.

Molecular Properties

Compound Name1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium
PubChem CID59010175
Molecular FormulaC39H43N2+
Molecular Weight539.79 g/mol
Exact Mass539.34
IUPAC Name1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium
SMILESC[N+]1=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
InChIInChI=1S/C39H43N2/c1-37(2)20-22-41-23-21-38(3,4)32-25-28(24-31(37)36(32)41)16-19-34-39(5,26-27-12-8-7-9-13-27)35-30-15-11-10-14-29(30)17-18-33(35)40(34)6/h7-19,24-25H,20-23,26H2,1-6H3/q+1
InChIKeyYLTDWVUMNQBRLA-UHFFFAOYSA-N
XLogP8.95
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.79
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium?
The IUPAC name of 1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium (CID 59010175) is 1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium.
What is the SMILES notation for 1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium?
The canonical SMILES for 1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium is C[N+]1=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.
What is the InChIKey of 1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium?
The InChIKey is YLTDWVUMNQBRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N2/c1-37(2)20-22-41-23-21-38(3,4)32-25-28(24-31(37)36(32)41)16-19-34-39(5,26-27-12-8-7-9-13-27)35-30-15-11-10-14-29(30)17-18-33(35)40(34)6/h7-19,24-25H,20-23,26H2,1-6H3/q+1.
What are the key properties of 1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium?
1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium has a molecular weight of 539.79 g/mol, XLogP of 8.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,3-dimethyl-2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzo[e]indol-3-ium is sourced from PubChem (CID 59010175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).