5,9-dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium

C32H29N2+ — CID 164618344

IUPAC5,9-dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium
SMILESCCCc1cccc(-n2ccc3ccc(-c4ccc5c(c4)c4cc(C)ccc4c[n+]5C)cc32)c1
InChIInChI=1S/C32H29N2/c1-4-6-23-7-5-8-28(18-23)34-16-15-24-11-12-26(20-32(24)34)25-13-14-31-30(19-25)29-17-22(2)9-10-27(29)21-33(31)3/h5,7-21H,4,6H2,1-3H3/q+1
InChIKeyQBVCKPTYNKOHLM-UHFFFAOYSA-N
MW441.60 g/mol
LogP7.69
Rot. Bonds4

About 5,9-dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium

5,9-dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium (PubChem CID 164618344) has the molecular formula C32H29N2+ and a molecular weight of 441.60 g/mol. Its IUPAC name is 5,9-dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium.

Molecular Properties

Compound Name5,9-dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium
PubChem CID164618344
Molecular FormulaC32H29N2+
Molecular Weight441.60 g/mol
Exact Mass441.23
IUPAC Name5,9-dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium
SMILESCCCc1cccc(-n2ccc3ccc(-c4ccc5c(c4)c4cc(C)ccc4c[n+]5C)cc32)c1
InChIInChI=1S/C32H29N2/c1-4-6-23-7-5-8-28(18-23)34-16-15-24-11-12-26(20-32(24)34)25-13-14-31-30(19-25)29-17-22(2)9-10-27(29)21-33(31)3/h5,7-21H,4,6H2,1-3H3/q+1
InChIKeyQBVCKPTYNKOHLM-UHFFFAOYSA-N
XLogP7.69
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 57.69
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-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium?
The IUPAC name of 5,9-dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium (CID 164618344) is 5,9-dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium.
What is the SMILES notation for 5,9-dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium?
The canonical SMILES for 5,9-dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium is CCCc1cccc(-n2ccc3ccc(-c4ccc5c(c4)c4cc(C)ccc4c[n+]5C)cc32)c1.
What is the InChIKey of 5,9-dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium?
The InChIKey is QBVCKPTYNKOHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N2/c1-4-6-23-7-5-8-28(18-23)34-16-15-24-11-12-26(20-32(24)34)25-13-14-31-30(19-25)29-17-22(2)9-10-27(29)21-33(31)3/h5,7-21H,4,6H2,1-3H3/q+1.
What are the key properties of 5,9-dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium?
5,9-dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium has a molecular weight of 441.60 g/mol, XLogP of 7.69, 4 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-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium is sourced from PubChem (CID 164618344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).