5,8-dimethyl-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-[1,2,4]triazino[5,6-b]indole

C16H20N6O — CID 6410410

IUPAC5,8-dimethyl-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-[1,2,4]triazino[5,6-b]indole
SMILESCc1ccc2c(c1)c1nnc(N3CC[N+](C)([O-])CC3)nc1n2C
InChIInChI=1S/C16H20N6O/c1-11-4-5-13-12(10-11)14-15(20(13)2)17-16(19-18-14)21-6-8-22(3,23)9-7-21/h4-5,10H,6-9H2,1-3H3
InChIKeyRQUNFELWQKUNJR-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.59
Rot. Bonds1

About 5,8-dimethyl-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-[1,2,4]triazino[5,6-b]indole

5,8-dimethyl-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-[1,2,4]triazino[5,6-b]indole (PubChem CID 6410410) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 5,8-dimethyl-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name5,8-dimethyl-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-[1,2,4]triazino[5,6-b]indole
PubChem CID6410410
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name5,8-dimethyl-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-[1,2,4]triazino[5,6-b]indole
SMILESCc1ccc2c(c1)c1nnc(N3CC[N+](C)([O-])CC3)nc1n2C
InChIInChI=1S/C16H20N6O/c1-11-4-5-13-12(10-11)14-15(20(13)2)17-16(19-18-14)21-6-8-22(3,23)9-7-21/h4-5,10H,6-9H2,1-3H3
InChIKeyRQUNFELWQKUNJR-UHFFFAOYSA-N
XLogP1.59
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 5,8-dimethyl-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-[1,2,4]triazino[5,6-b]indole (CID 6410410) is 5,8-dimethyl-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 5,8-dimethyl-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 5,8-dimethyl-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-[1,2,4]triazino[5,6-b]indole is Cc1ccc2c(c1)c1nnc(N3CC[N+](C)([O-])CC3)nc1n2C.
What is the InChIKey of 5,8-dimethyl-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-[1,2,4]triazino[5,6-b]indole?
The InChIKey is RQUNFELWQKUNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-11-4-5-13-12(10-11)14-15(20(13)2)17-16(19-18-14)21-6-8-22(3,23)9-7-21/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 5,8-dimethyl-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-[1,2,4]triazino[5,6-b]indole?
5,8-dimethyl-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-[1,2,4]triazino[5,6-b]indole has a molecular weight of 312.38 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 6410410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).