2-(1-benzylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride

C30H25ClN2 — CID 164624791

IUPAC2-(1-benzylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride
SMILESCc1cccc2c[n+](C)c3ccc(-c4ccc5ccn(Cc6ccccc6)c5c4)cc3c12.[Cl-]
InChIInChI=1S/C30H25N2.ClH/c1-21-7-6-10-26-20-31(2)28-14-13-24(17-27(28)30(21)26)25-12-11-23-15-16-32(29(23)18-25)19-22-8-4-3-5-9-22;/h3-18,20H,19H2,1-2H3;1H/q+1;/p-1
InChIKeyFCZULGOHKWQTCE-UHFFFAOYSA-M
MW449.00 g/mol
LogP3.80
Rot. Bonds3

About 2-(1-benzylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride

2-(1-benzylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride (PubChem CID 164624791) has the molecular formula C30H25ClN2 and a molecular weight of 449.00 g/mol. Its IUPAC name is 2-(1-benzylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride.

Molecular Properties

Compound Name2-(1-benzylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride
PubChem CID164624791
Molecular FormulaC30H25ClN2
Molecular Weight449.00 g/mol
Exact Mass448.17
IUPAC Name2-(1-benzylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride
SMILESCc1cccc2c[n+](C)c3ccc(-c4ccc5ccn(Cc6ccccc6)c5c4)cc3c12.[Cl-]
InChIInChI=1S/C30H25N2.ClH/c1-21-7-6-10-26-20-31(2)28-14-13-24(17-27(28)30(21)26)25-12-11-23-15-16-32(29(23)18-25)19-22-8-4-3-5-9-22;/h3-18,20H,19H2,1-2H3;1H/q+1;/p-1
InChIKeyFCZULGOHKWQTCE-UHFFFAOYSA-M
XLogP3.80
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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-(1-benzylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride?
The IUPAC name of 2-(1-benzylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride (CID 164624791) is 2-(1-benzylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride.
What is the SMILES notation for 2-(1-benzylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride?
The canonical SMILES for 2-(1-benzylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride is Cc1cccc2c[n+](C)c3ccc(-c4ccc5ccn(Cc6ccccc6)c5c4)cc3c12.[Cl-].
What is the InChIKey of 2-(1-benzylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride?
The InChIKey is FCZULGOHKWQTCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H25N2.ClH/c1-21-7-6-10-26-20-31(2)28-14-13-24(17-27(28)30(21)26)25-12-11-23-15-16-32(29(23)18-25)19-22-8-4-3-5-9-22;/h3-18,20H,19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(1-benzylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride?
2-(1-benzylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride has a molecular weight of 449.00 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride is sourced from PubChem (CID 164624791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).