5-propan-2-yl-8-(6-propan-2-ylisoquinolin-1-yl)phenanthridin-5-ium

C28H27N2+ — CID 167320648

IUPAC5-propan-2-yl-8-(6-propan-2-ylisoquinolin-1-yl)phenanthridin-5-ium
SMILESCC(C)c1ccc2c(-c3ccc4c(c3)c[n+](C(C)C)c3ccccc43)nccc2c1
InChIInChI=1S/C28H27N2/c1-18(2)20-9-12-25-21(15-20)13-14-29-28(25)22-10-11-24-23(16-22)17-30(19(3)4)27-8-6-5-7-26(24)27/h5-19H,1-4H3/q+1
InChIKeyNDPNDWMIDBSRQO-UHFFFAOYSA-N
MW391.54 g/mol
LogP7.20
Rot. Bonds3

About 5-propan-2-yl-8-(6-propan-2-ylisoquinolin-1-yl)phenanthridin-5-ium

5-propan-2-yl-8-(6-propan-2-ylisoquinolin-1-yl)phenanthridin-5-ium (PubChem CID 167320648) has the molecular formula C28H27N2+ and a molecular weight of 391.54 g/mol. Its IUPAC name is 5-propan-2-yl-8-(6-propan-2-ylisoquinolin-1-yl)phenanthridin-5-ium.

Molecular Properties

Compound Name5-propan-2-yl-8-(6-propan-2-ylisoquinolin-1-yl)phenanthridin-5-ium
PubChem CID167320648
Molecular FormulaC28H27N2+
Molecular Weight391.54 g/mol
Exact Mass391.22
IUPAC Name5-propan-2-yl-8-(6-propan-2-ylisoquinolin-1-yl)phenanthridin-5-ium
SMILESCC(C)c1ccc2c(-c3ccc4c(c3)c[n+](C(C)C)c3ccccc43)nccc2c1
InChIInChI=1S/C28H27N2/c1-18(2)20-9-12-25-21(15-20)13-14-29-28(25)22-10-11-24-23(16-22)17-30(19(3)4)27-8-6-5-7-26(24)27/h5-19H,1-4H3/q+1
InChIKeyNDPNDWMIDBSRQO-UHFFFAOYSA-N
XLogP7.20
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 57.20
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

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CID 149405285
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CID 170661018
1-(9,9-dimethylfluoren-2-yl)-6-propan-2-ylisoquinoline
CID 121282910
1-(10,10-dimethyl-4-tricyclo[7.1.1.02,7]undeca-2(7),3,5-trienyl)-6-propan-2-ylisoquinoline
CID 140693449
6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline
CID 130343559
1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline
CID 158566063
6-butan-2-yl-1-(3-phenylphenyl)isoquinoline
CID 153437056
6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline
CID 168811469
1-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122426440
1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline
CID 102348703
1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline
CID 172542924
1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)-6-propan-2-ylisoquinoline
CID 167259543

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-8-(6-propan-2-ylisoquinolin-1-yl)phenanthridin-5-ium?
The IUPAC name of 5-propan-2-yl-8-(6-propan-2-ylisoquinolin-1-yl)phenanthridin-5-ium (CID 167320648) is 5-propan-2-yl-8-(6-propan-2-ylisoquinolin-1-yl)phenanthridin-5-ium.
What is the SMILES notation for 5-propan-2-yl-8-(6-propan-2-ylisoquinolin-1-yl)phenanthridin-5-ium?
The canonical SMILES for 5-propan-2-yl-8-(6-propan-2-ylisoquinolin-1-yl)phenanthridin-5-ium is CC(C)c1ccc2c(-c3ccc4c(c3)c[n+](C(C)C)c3ccccc43)nccc2c1.
What is the InChIKey of 5-propan-2-yl-8-(6-propan-2-ylisoquinolin-1-yl)phenanthridin-5-ium?
The InChIKey is NDPNDWMIDBSRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N2/c1-18(2)20-9-12-25-21(15-20)13-14-29-28(25)22-10-11-24-23(16-22)17-30(19(3)4)27-8-6-5-7-26(24)27/h5-19H,1-4H3/q+1.
What are the key properties of 5-propan-2-yl-8-(6-propan-2-ylisoquinolin-1-yl)phenanthridin-5-ium?
5-propan-2-yl-8-(6-propan-2-ylisoquinolin-1-yl)phenanthridin-5-ium has a molecular weight of 391.54 g/mol, XLogP of 7.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-8-(6-propan-2-ylisoquinolin-1-yl)phenanthridin-5-ium is sourced from PubChem (CID 167320648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).