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

C27H37BrN2 — CID 11271343

IUPAC1-dodecyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide
SMILESCCCCCCCCCCCCN1CC[n+]2c1c1ccccc1c1ccccc12.[Br-]
InChIInChI=1S/C27H37N2.BrH/c1-2-3-4-5-6-7-8-9-10-15-20-28-21-22-29-26-19-14-13-17-24(26)23-16-11-12-18-25(23)27(28)29;/h11-14,16-19H,2-10,15,20-22H2,1H3;1H/q+1;/p-1
InChIKeyPCMLTBKXPSUUSA-UHFFFAOYSA-M
MW469.51 g/mol
LogP4.03
Rot. Bonds11

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

1-dodecyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide (PubChem CID 11271343) has the molecular formula C27H37BrN2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-dodecyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide.

Molecular Properties

Compound Name1-dodecyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide
PubChem CID11271343
Molecular FormulaC27H37BrN2
Molecular Weight469.51 g/mol
Exact Mass468.21
IUPAC Name1-dodecyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide
SMILESCCCCCCCCCCCCN1CC[n+]2c1c1ccccc1c1ccccc12.[Br-]
InChIInChI=1S/C27H37N2.BrH/c1-2-3-4-5-6-7-8-9-10-15-20-28-21-22-29-26-19-14-13-17-24(26)23-16-11-12-18-25(23)27(28)29;/h11-14,16-19H,2-10,15,20-22H2,1H3;1H/q+1;/p-1
InChIKeyPCMLTBKXPSUUSA-UHFFFAOYSA-M
XLogP4.03
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-dodecyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide?
The IUPAC name of 1-dodecyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide (CID 11271343) is 1-dodecyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide.
What is the SMILES notation for 1-dodecyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide?
The canonical SMILES for 1-dodecyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide is CCCCCCCCCCCCN1CC[n+]2c1c1ccccc1c1ccccc12.[Br-].
What is the InChIKey of 1-dodecyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide?
The InChIKey is PCMLTBKXPSUUSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H37N2.BrH/c1-2-3-4-5-6-7-8-9-10-15-20-28-21-22-29-26-19-14-13-17-24(26)23-16-11-12-18-25(23)27(28)29;/h11-14,16-19H,2-10,15,20-22H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-dodecyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide?
1-dodecyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide has a molecular weight of 469.51 g/mol, XLogP of 4.03, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide is sourced from PubChem (CID 11271343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).