1-butyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium

C19H21N2+ — CID 102179760

IUPAC1-butyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium
SMILESCCCCN1CC[n+]2c1c1ccccc1c1ccccc12
InChIInChI=1S/C19H21N2/c1-2-3-12-20-13-14-21-18-11-7-6-9-16(18)15-8-4-5-10-17(15)19(20)21/h4-11H,2-3,12-14H2,1H3/q+1
InChIKeyCZTXWIWQWHBKSY-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.90
Rot. Bonds3

About 1-butyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium

1-butyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium (PubChem CID 102179760) has the molecular formula C19H21N2+ and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-butyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium.

Molecular Properties

Compound Name1-butyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium
PubChem CID102179760
Molecular FormulaC19H21N2+
Molecular Weight277.39 g/mol
Exact Mass277.17
IUPAC Name1-butyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium
SMILESCCCCN1CC[n+]2c1c1ccccc1c1ccccc12
InChIInChI=1S/C19H21N2/c1-2-3-12-20-13-14-21-18-11-7-6-9-16(18)15-8-4-5-10-17(15)19(20)21/h4-11H,2-3,12-14H2,1H3/q+1
InChIKeyCZTXWIWQWHBKSY-UHFFFAOYSA-N
XLogP3.90
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)-N-[2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)ethyl]ethanamine
CID 58994607
methyl 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)acetate
CID 11337758
2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)propan-1-ol bromide
CID 67188849
1-(2-ethynylphenyl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide
CID 57332154
1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride
CID 88833226
1-butyl-2,3-dihydroindole
CID 4167209
1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine
CID 162358246
13-butyl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 16723613
1-(3H-benzimidazol-5-yl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide
CID 57332145
1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane
CID 162358295
1-butyl-3-methyl-2H-benzimidazole;hydrofluoride
CID 173351817
5-hexylphenanthridin-5-ium
CID 10015686

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium?
The IUPAC name of 1-butyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium (CID 102179760) is 1-butyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium.
What is the SMILES notation for 1-butyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium?
The canonical SMILES for 1-butyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium is CCCCN1CC[n+]2c1c1ccccc1c1ccccc12.
What is the InChIKey of 1-butyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium?
The InChIKey is CZTXWIWQWHBKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2/c1-2-3-12-20-13-14-21-18-11-7-6-9-16(18)15-8-4-5-10-17(15)19(20)21/h4-11H,2-3,12-14H2,1H3/q+1.
What are the key properties of 1-butyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium?
1-butyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium has a molecular weight of 277.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium is sourced from PubChem (CID 102179760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).