2-[(E)-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium

C36H31N2O+ — CID 58058237

IUPAC2-[(E)-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium
SMILESCN1/C(=C/c2oc3ccccc3[n+]2C)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21
InChIInChI=1S/C36H31N2O/c1-37-31-22-21-28-17-9-10-18-29(28)35(31)36(24-26-13-5-3-6-14-26,25-27-15-7-4-8-16-27)33(37)23-34-38(2)30-19-11-12-20-32(30)39-34/h3-23H,24-25H2,1-2H3/q+1
InChIKeyJTNXUZCIKZBANN-UHFFFAOYSA-N
MW507.66 g/mol
LogP7.62
Rot. Bonds5

About 2-[(E)-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium

2-[(E)-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium (PubChem CID 58058237) has the molecular formula C36H31N2O+ and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-[(E)-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name2-[(E)-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium
PubChem CID58058237
Molecular FormulaC36H31N2O+
Molecular Weight507.66 g/mol
Exact Mass507.24
IUPAC Name2-[(E)-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium
SMILESCN1/C(=C/c2oc3ccccc3[n+]2C)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21
InChIInChI=1S/C36H31N2O/c1-37-31-22-21-28-17-9-10-18-29(28)35(31)36(24-26-13-5-3-6-14-26,25-27-15-7-4-8-16-27)33(37)23-34-38(2)30-19-11-12-20-32(30)39-34/h3-23H,24-25H2,1-2H3/q+1
InChIKeyJTNXUZCIKZBANN-UHFFFAOYSA-N
XLogP7.62
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium?
The IUPAC name of 2-[(E)-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium (CID 58058237) is 2-[(E)-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium.
What is the SMILES notation for 2-[(E)-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium?
The canonical SMILES for 2-[(E)-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium is CN1/C(=C/c2oc3ccccc3[n+]2C)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21.
What is the InChIKey of 2-[(E)-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium?
The InChIKey is JTNXUZCIKZBANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N2O/c1-37-31-22-21-28-17-9-10-18-29(28)35(31)36(24-26-13-5-3-6-14-26,25-27-15-7-4-8-16-27)33(37)23-34-38(2)30-19-11-12-20-32(30)39-34/h3-23H,24-25H2,1-2H3/q+1.
What are the key properties of 2-[(E)-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium?
2-[(E)-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium has a molecular weight of 507.66 g/mol, XLogP of 7.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium is sourced from PubChem (CID 58058237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).