7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium

C30H29N2+ — CID 123917065

IUPAC7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium
SMILESC=CC1(C)c2ccccc2-c2c(-c3ccccc3)c(-c3ccccc3)nc[n+]2C1(C)CC
InChIInChI=1S/C30H29N2/c1-5-29(3)25-20-14-13-19-24(25)28-26(22-15-9-7-10-16-22)27(23-17-11-8-12-18-23)31-21-32(28)30(29,4)6-2/h5,7-21H,1,6H2,2-4H3/q+1
InChIKeyCDJDEJZBIVYAFN-UHFFFAOYSA-N
MW417.58 g/mol
LogP6.95
Rot. Bonds4

About 7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium

7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium (PubChem CID 123917065) has the molecular formula C30H29N2+ and a molecular weight of 417.58 g/mol. Its IUPAC name is 7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium.

Molecular Properties

Compound Name7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium
PubChem CID123917065
Molecular FormulaC30H29N2+
Molecular Weight417.58 g/mol
Exact Mass417.23
IUPAC Name7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium
SMILESC=CC1(C)c2ccccc2-c2c(-c3ccccc3)c(-c3ccccc3)nc[n+]2C1(C)CC
InChIInChI=1S/C30H29N2/c1-5-29(3)25-20-14-13-19-24(25)28-26(22-15-9-7-10-16-22)27(23-17-11-8-12-18-23)31-21-32(28)30(29,4)6-2/h5,7-21H,1,6H2,2-4H3/q+1
InChIKeyCDJDEJZBIVYAFN-UHFFFAOYSA-N
XLogP6.95
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene
CID 123349007
5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123569955
8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 137410585
2-(9,9-dimethylfluoren-4-yl)-5-(10-phenylanthracen-9-yl)pyridine;ethane;prop-1-ene
CID 142353650
4-ethyl-3,4-dimethyl-1-phenyl-3-(2,2,2-trifluoroethyl)isoquinoline
CID 167440956
2-(9,9-dimethylfluoren-1-yl)-5-(10-phenylanthracen-9-yl)pyridine
CID 134531010
6,6-diethyl-7-methyl-1,3-diphenyl-7H-pyrazino[2,1-a]isoquinolin-5-ium
CID 123925570
6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123781734
8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 138752032
7-ethyl-6-(4-methoxypent-2-en-2-yloxymethyl)-6,7-dimethyl-1-[4-(2-methylpentan-3-yl)phenyl]pyrazino[2,1-a]isoquinolin-5-ium
CID 123623531
(9-ethylfluoren-9-yl)methanethiol
CID 167224564
9-ethyl-9-propylfluorene
CID 123584741

Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium?
The IUPAC name of 7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium (CID 123917065) is 7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium.
What is the SMILES notation for 7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium?
The canonical SMILES for 7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium is C=CC1(C)c2ccccc2-c2c(-c3ccccc3)c(-c3ccccc3)nc[n+]2C1(C)CC.
What is the InChIKey of 7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium?
The InChIKey is CDJDEJZBIVYAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N2/c1-5-29(3)25-20-14-13-19-24(25)28-26(22-15-9-7-10-16-22)27(23-17-11-8-12-18-23)31-21-32(28)30(29,4)6-2/h5,7-21H,1,6H2,2-4H3/q+1.
What are the key properties of 7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium?
7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium has a molecular weight of 417.58 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium is sourced from PubChem (CID 123917065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).