4-ethyl-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-3,10-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-2,5-dimethyl-1,2,4-benzotriazin-2-ium;2-ethyl-1,3-dimethylquinoxalin-1-ium;2-ethyl-1,3,4-trimethylbenzo[g]quinolin-1-ium;2-ethyl-1,3,4-trimethylquinolin-1-ium

C87H101N11+6 — CID 160825655

IUPAC4-ethyl-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-3,10-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-2,5-dimethyl-1,2,4-benzotriazin-2-ium;2-ethyl-1,3-dimethylquinoxalin-1-ium;2-ethyl-1,3,4-trimethylbenzo[g]quinolin-1-ium;2-ethyl-1,3,4-trimethylquinolin-1-ium
SMILESCCc1c(C)c(C)c2cc3ccccc3cc2[n+]1C.CCc1c(C)c(C)c2ccccc2[n+]1C.CCc1c(C)nc2ccccc2[n+]1C.CCc1c2cc3ccccc3c(C)c2nc[n+]1C.CCc1c2cc3ccccc3cc2c(C)n[n+]1C.CCc1nc2c(C)cccc2n[n+]1C
InChIInChI=1S/C18H20N.2C16H17N2.C14H18N.C12H15N2.C11H14N3/c1-5-17-13(3)12(2)16-10-14-8-6-7-9-15(14)11-18(16)19(17)4;1-4-15-14-9-12-7-5-6-8-13(12)11(2)16(14)17-10-18(15)3;1-4-16-15-10-13-8-6-5-7-12(13)9-14(15)11(2)17-18(16)3;1-5-13-11(3)10(2)12-8-6-7-9-14(12)15(13)4;1-4-11-9(2)13-10-7-5-6-8-12(10)14(11)3;1-4-10-12-11-8(2)6-5-7-9(11)13-14(10)3/h6-11H,5H2,1-4H3;2*5-10H,4H2,1-3H3;6-9H,5H2,1-4H3;5-8H,4H2,1-3H3;5-7H,4H2,1-3H3/q6*+1
InChIKeyXIIYRXYWRLOLFV-UHFFFAOYSA-N
MW1300.84 g/mol
LogP16.26
Rot. Bonds6

About 4-ethyl-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-3,10-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-2,5-dimethyl-1,2,4-benzotriazin-2-ium;2-ethyl-1,3-dimethylquinoxalin-1-ium;2-ethyl-1,3,4-trimethylbenzo[g]quinolin-1-ium;2-ethyl-1,3,4-trimethylquinolin-1-ium

4-ethyl-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-3,10-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-2,5-dimethyl-1,2,4-benzotriazin-2-ium;2-ethyl-1,3-dimethylquinoxalin-1-ium;2-ethyl-1,3,4-trimethylbenzo[g]quinolin-1-ium;2-ethyl-1,3,4-trimethylquinolin-1-ium (PubChem CID 160825655) has the molecular formula C87H101N11+6 and a molecular weight of 1300.84 g/mol. Its IUPAC name is 4-ethyl-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-3,10-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-2,5-dimethyl-1,2,4-benzotriazin-2-ium;2-ethyl-1,3-dimethylquinoxalin-1-ium;2-ethyl-1,3,4-trimethylbenzo[g]quinolin-1-ium;2-ethyl-1,3,4-trimethylquinolin-1-ium.

Molecular Properties

Compound Name4-ethyl-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-3,10-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-2,5-dimethyl-1,2,4-benzotriazin-2-ium;2-ethyl-1,3-dimethylquinoxalin-1-ium;2-ethyl-1,3,4-trimethylbenzo[g]quinolin-1-ium;2-ethyl-1,3,4-trimethylquinolin-1-ium
PubChem CID160825655
Molecular FormulaC87H101N11+6
Molecular Weight1300.84 g/mol
Exact Mass1299.82
IUPAC Name4-ethyl-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-3,10-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-2,5-dimethyl-1,2,4-benzotriazin-2-ium;2-ethyl-1,3-dimethylquinoxalin-1-ium;2-ethyl-1,3,4-trimethylbenzo[g]quinolin-1-ium;2-ethyl-1,3,4-trimethylquinolin-1-ium
SMILESCCc1c(C)c(C)c2cc3ccccc3cc2[n+]1C.CCc1c(C)c(C)c2ccccc2[n+]1C.CCc1c(C)nc2ccccc2[n+]1C.CCc1c2cc3ccccc3c(C)c2nc[n+]1C.CCc1c2cc3ccccc3cc2c(C)n[n+]1C.CCc1nc2c(C)cccc2n[n+]1C
InChIInChI=1S/C18H20N.2C16H17N2.C14H18N.C12H15N2.C11H14N3/c1-5-17-13(3)12(2)16-10-14-8-6-7-9-15(14)11-18(16)19(17)4;1-4-15-14-9-12-7-5-6-8-13(12)11(2)16(14)17-10-18(15)3;1-4-16-15-10-13-8-6-5-7-12(13)9-14(15)11(2)17-18(16)3;1-5-13-11(3)10(2)12-8-6-7-9-14(12)15(13)4;1-4-11-9(2)13-10-7-5-6-8-12(10)14(11)3;1-4-10-12-11-8(2)6-5-7-9(11)13-14(10)3/h6-11H,5H2,1-4H3;2*5-10H,4H2,1-3H3;6-9H,5H2,1-4H3;5-8H,4H2,1-3H3;5-7H,4H2,1-3H3/q6*+1
InChIKeyXIIYRXYWRLOLFV-UHFFFAOYSA-N
XLogP16.26
TPSA87.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001300.84
LogP ≤ 516.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-ethyl-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-3,10-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-2,5-dimethyl-1,2,4-benzotriazin-2-ium;2-ethyl-1,3-dimethylquinoxalin-1-ium;2-ethyl-1,3,4-trimethylbenzo[g]quinolin-1-ium;2-ethyl-1,3,4-trimethylquinolin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-3,10-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-2,5-dimethyl-1,2,4-benzotriazin-2-ium;2-ethyl-1,3-dimethylquinoxalin-1-ium;2-ethyl-1,3,4-trimethylbenzo[g]quinolin-1-ium;2-ethyl-1,3,4-trimethylquinolin-1-ium?
The IUPAC name of 4-ethyl-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-3,10-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-2,5-dimethyl-1,2,4-benzotriazin-2-ium;2-ethyl-1,3-dimethylquinoxalin-1-ium;2-ethyl-1,3,4-trimethylbenzo[g]quinolin-1-ium;2-ethyl-1,3,4-trimethylquinolin-1-ium (CID 160825655) is 4-ethyl-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-3,10-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-2,5-dimethyl-1,2,4-benzotriazin-2-ium;2-ethyl-1,3-dimethylquinoxalin-1-ium;2-ethyl-1,3,4-trimethylbenzo[g]quinolin-1-ium;2-ethyl-1,3,4-trimethylquinolin-1-ium.
What is the SMILES notation for 4-ethyl-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-3,10-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-2,5-dimethyl-1,2,4-benzotriazin-2-ium;2-ethyl-1,3-dimethylquinoxalin-1-ium;2-ethyl-1,3,4-trimethylbenzo[g]quinolin-1-ium;2-ethyl-1,3,4-trimethylquinolin-1-ium?
The canonical SMILES for 4-ethyl-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-3,10-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-2,5-dimethyl-1,2,4-benzotriazin-2-ium;2-ethyl-1,3-dimethylquinoxalin-1-ium;2-ethyl-1,3,4-trimethylbenzo[g]quinolin-1-ium;2-ethyl-1,3,4-trimethylquinolin-1-ium is CCc1c(C)c(C)c2cc3ccccc3cc2[n+]1C.CCc1c(C)c(C)c2ccccc2[n+]1C.CCc1c(C)nc2ccccc2[n+]1C.CCc1c2cc3ccccc3c(C)c2nc[n+]1C.CCc1c2cc3ccccc3cc2c(C)n[n+]1C.CCc1nc2c(C)cccc2n[n+]1C.
What is the InChIKey of 4-ethyl-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-3,10-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-2,5-dimethyl-1,2,4-benzotriazin-2-ium;2-ethyl-1,3-dimethylquinoxalin-1-ium;2-ethyl-1,3,4-trimethylbenzo[g]quinolin-1-ium;2-ethyl-1,3,4-trimethylquinolin-1-ium?
The InChIKey is XIIYRXYWRLOLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N.2C16H17N2.C14H18N.C12H15N2.C11H14N3/c1-5-17-13(3)12(2)16-10-14-8-6-7-9-15(14)11-18(16)19(17)4;1-4-15-14-9-12-7-5-6-8-13(12)11(2)16(14)17-10-18(15)3;1-4-16-15-10-13-8-6-5-7-12(13)9-14(15)11(2)17-18(16)3;1-5-13-11(3)10(2)12-8-6-7-9-14(12)15(13)4;1-4-11-9(2)13-10-7-5-6-8-12(10)14(11)3;1-4-10-12-11-8(2)6-5-7-9(11)13-14(10)3/h6-11H,5H2,1-4H3;2*5-10H,4H2,1-3H3;6-9H,5H2,1-4H3;5-8H,4H2,1-3H3;5-7H,4H2,1-3H3/q6*+1.
What are the key properties of 4-ethyl-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-3,10-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-2,5-dimethyl-1,2,4-benzotriazin-2-ium;2-ethyl-1,3-dimethylquinoxalin-1-ium;2-ethyl-1,3,4-trimethylbenzo[g]quinolin-1-ium;2-ethyl-1,3,4-trimethylquinolin-1-ium?
4-ethyl-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-3,10-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-2,5-dimethyl-1,2,4-benzotriazin-2-ium;2-ethyl-1,3-dimethylquinoxalin-1-ium;2-ethyl-1,3,4-trimethylbenzo[g]quinolin-1-ium;2-ethyl-1,3,4-trimethylquinolin-1-ium has a molecular weight of 1300.84 g/mol, XLogP of 16.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,3-dimethylbenzo[g]phthalazin-3-ium;4-ethyl-3,10-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-2,5-dimethyl-1,2,4-benzotriazin-2-ium;2-ethyl-1,3-dimethylquinoxalin-1-ium;2-ethyl-1,3,4-trimethylbenzo[g]quinolin-1-ium;2-ethyl-1,3,4-trimethylquinolin-1-ium is sourced from PubChem (CID 160825655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).