5,9-dimethyl-2-(1-propylindol-6-yl)phenanthridin-5-ium chloride

C26H25ClN2 — CID 164618445

IUPAC5,9-dimethyl-2-(1-propylindol-6-yl)phenanthridin-5-ium chloride
SMILESCCCn1ccc2ccc(-c3ccc4c(c3)c3cc(C)ccc3c[n+]4C)cc21.[Cl-]
InChIInChI=1S/C26H25N2.ClH/c1-4-12-28-13-11-19-7-8-21(16-26(19)28)20-9-10-25-24(15-20)23-14-18(2)5-6-22(23)17-27(25)3;/h5-11,13-17H,4,12H2,1-3H3;1H/q+1;/p-1
InChIKeyCCQWLCWTYYNNHU-UHFFFAOYSA-M
MW400.95 g/mol
LogP3.16
Rot. Bonds3

About 5,9-dimethyl-2-(1-propylindol-6-yl)phenanthridin-5-ium chloride

5,9-dimethyl-2-(1-propylindol-6-yl)phenanthridin-5-ium chloride (PubChem CID 164618445) has the molecular formula C26H25ClN2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 5,9-dimethyl-2-(1-propylindol-6-yl)phenanthridin-5-ium chloride.

Molecular Properties

Compound Name5,9-dimethyl-2-(1-propylindol-6-yl)phenanthridin-5-ium chloride
PubChem CID164618445
Molecular FormulaC26H25ClN2
Molecular Weight400.95 g/mol
Exact Mass400.17
IUPAC Name5,9-dimethyl-2-(1-propylindol-6-yl)phenanthridin-5-ium chloride
SMILESCCCn1ccc2ccc(-c3ccc4c(c3)c3cc(C)ccc3c[n+]4C)cc21.[Cl-]
InChIInChI=1S/C26H25N2.ClH/c1-4-12-28-13-11-19-7-8-21(16-26(19)28)20-9-10-25-24(15-20)23-14-18(2)5-6-22(23)17-27(25)3;/h5-11,13-17H,4,12H2,1-3H3;1H/q+1;/p-1
InChIKeyCCQWLCWTYYNNHU-UHFFFAOYSA-M
XLogP3.16
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 53.16
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 5,9-dimethyl-2-(1-propylindol-6-yl)phenanthridin-5-ium chloride?
The IUPAC name of 5,9-dimethyl-2-(1-propylindol-6-yl)phenanthridin-5-ium chloride (CID 164618445) is 5,9-dimethyl-2-(1-propylindol-6-yl)phenanthridin-5-ium chloride.
What is the SMILES notation for 5,9-dimethyl-2-(1-propylindol-6-yl)phenanthridin-5-ium chloride?
The canonical SMILES for 5,9-dimethyl-2-(1-propylindol-6-yl)phenanthridin-5-ium chloride is CCCn1ccc2ccc(-c3ccc4c(c3)c3cc(C)ccc3c[n+]4C)cc21.[Cl-].
What is the InChIKey of 5,9-dimethyl-2-(1-propylindol-6-yl)phenanthridin-5-ium chloride?
The InChIKey is CCQWLCWTYYNNHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25N2.ClH/c1-4-12-28-13-11-19-7-8-21(16-26(19)28)20-9-10-25-24(15-20)23-14-18(2)5-6-22(23)17-27(25)3;/h5-11,13-17H,4,12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 5,9-dimethyl-2-(1-propylindol-6-yl)phenanthridin-5-ium chloride?
5,9-dimethyl-2-(1-propylindol-6-yl)phenanthridin-5-ium chloride has a molecular weight of 400.95 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-2-(1-propylindol-6-yl)phenanthridin-5-ium chloride is sourced from PubChem (CID 164618445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).