3-chloro-7-methyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium;7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine;7-methyl-N-(3-morpholin-4-ylpropyl)-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium-3-amine

C47H60ClN13O6 — CID 161418359

IUPAC3-chloro-7-methyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium;7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine;7-methyl-N-(3-morpholin-4-ylpropyl)-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium-3-amine
SMILESCC1Cc2cc3c(cc2C1)[n+]([O-])c(NCCCN1CCOCC1)n[n+]3[O-].CC1Cc2cc3nc(Cl)n[n+]([O-])c3cc2C1.CC1Cc2cc3nc(NCCCN4CCOCC4)n[n+]([O-])c3cc2C1
InChIInChI=1S/C18H25N5O3.C18H25N5O2.C11H10ClN3O/c1-13-9-14-11-16-17(12-15(14)10-13)23(25)20-18(22(16)24)19-3-2-4-21-5-7-26-8-6-21;1-13-9-14-11-16-17(12-15(14)10-13)23(24)21-18(20-16)19-3-2-4-22-5-7-25-8-6-22;1-6-2-7-4-9-10(5-8(7)3-6)15(16)14-11(12)13-9/h11-13H,2-10H2,1H3,(H,19,20);11-13H,2-10H2,1H3,(H,19,20,21);4-6H,2-3H2,1H3
InChIKeyVWJYJJGJDBHMNY-UHFFFAOYSA-N
MW938.53 g/mol
LogP3.15
Rot. Bonds10

About 3-chloro-7-methyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium;7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine;7-methyl-N-(3-morpholin-4-ylpropyl)-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium-3-amine

3-chloro-7-methyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium;7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine;7-methyl-N-(3-morpholin-4-ylpropyl)-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium-3-amine (PubChem CID 161418359) has the molecular formula C47H60ClN13O6 and a molecular weight of 938.53 g/mol. Its IUPAC name is 3-chloro-7-methyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium;7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine;7-methyl-N-(3-morpholin-4-ylpropyl)-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium-3-amine.

Molecular Properties

Compound Name3-chloro-7-methyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium;7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine;7-methyl-N-(3-morpholin-4-ylpropyl)-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium-3-amine
PubChem CID161418359
Molecular FormulaC47H60ClN13O6
Molecular Weight938.53 g/mol
Exact Mass937.45
IUPAC Name3-chloro-7-methyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium;7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine;7-methyl-N-(3-morpholin-4-ylpropyl)-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium-3-amine
SMILESCC1Cc2cc3c(cc2C1)[n+]([O-])c(NCCCN1CCOCC1)n[n+]3[O-].CC1Cc2cc3nc(Cl)n[n+]([O-])c3cc2C1.CC1Cc2cc3nc(NCCCN4CCOCC4)n[n+]([O-])c3cc2C1
InChIInChI=1S/C18H25N5O3.C18H25N5O2.C11H10ClN3O/c1-13-9-14-11-16-17(12-15(14)10-13)23(25)20-18(22(16)24)19-3-2-4-21-5-7-26-8-6-21;1-13-9-14-11-16-17(12-15(14)10-13)23(24)21-18(20-16)19-3-2-4-22-5-7-25-8-6-22;1-6-2-7-4-9-10(5-8(7)3-6)15(16)14-11(12)13-9/h11-13H,2-10H2,1H3,(H,19,20);11-13H,2-10H2,1H3,(H,19,20,21);4-6H,2-3H2,1H3
InChIKeyVWJYJJGJDBHMNY-UHFFFAOYSA-N
XLogP3.15
TPSA221.21 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-chloro-7-methyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium;7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine;7-methyl-N-(3-morpholin-4-ylpropyl)-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium-3-amine with MolForge

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Launch Full Analysis

Related Compounds

7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine
CID 135526567
3-chloro-7-methyl-1-oxido-1,2,4-benzotriazin-1-ium;N',N'-dimethyl-N-(7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethane-1,2-diamine;7-methyl-N-(2-morpholin-4-ylethyl)-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine;7-methyl-1-oxido-N-(2-piperidin-1-ylethyl)-1,2,4-benzotriazin-1-ium-3-amine
CID 158337126
2,5-dichloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 79633494
2-tert-butyl-6-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 80945888
6-chloro-N-(3-morpholin-4-ylpropyl)-4-nitropyridin-2-amine
CID 103888266
3,5-dichloro-6-N-(3-morpholin-4-ylpropyl)pyridine-2,6-diamine
CID 102755807
2-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
CID 22692931
6-chloro-N-(3-morpholin-4-ylpropyl)-2-propylpyrimidin-4-amine
CID 80940890
6-chloro-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazol-2-amine
CID 171705164
4,6-dimethoxy-5-N-methyl-2-N-(3-morpholin-4-ylpropyl)pyrimidine-2,5-diamine
CID 143380800
4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine
CID 24749392
3,6-dichloro-N-(3-morpholin-4-ylpropyl)-1,2,4-triazin-5-amine
CID 81035323

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-methyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium;7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine;7-methyl-N-(3-morpholin-4-ylpropyl)-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium-3-amine?
The IUPAC name of 3-chloro-7-methyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium;7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine;7-methyl-N-(3-morpholin-4-ylpropyl)-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium-3-amine (CID 161418359) is 3-chloro-7-methyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium;7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine;7-methyl-N-(3-morpholin-4-ylpropyl)-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium-3-amine.
What is the SMILES notation for 3-chloro-7-methyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium;7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine;7-methyl-N-(3-morpholin-4-ylpropyl)-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium-3-amine?
The canonical SMILES for 3-chloro-7-methyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium;7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine;7-methyl-N-(3-morpholin-4-ylpropyl)-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium-3-amine is CC1Cc2cc3c(cc2C1)[n+]([O-])c(NCCCN1CCOCC1)n[n+]3[O-].CC1Cc2cc3nc(Cl)n[n+]([O-])c3cc2C1.CC1Cc2cc3nc(NCCCN4CCOCC4)n[n+]([O-])c3cc2C1.
What is the InChIKey of 3-chloro-7-methyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium;7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine;7-methyl-N-(3-morpholin-4-ylpropyl)-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium-3-amine?
The InChIKey is VWJYJJGJDBHMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3.C18H25N5O2.C11H10ClN3O/c1-13-9-14-11-16-17(12-15(14)10-13)23(25)20-18(22(16)24)19-3-2-4-21-5-7-26-8-6-21;1-13-9-14-11-16-17(12-15(14)10-13)23(24)21-18(20-16)19-3-2-4-22-5-7-25-8-6-22;1-6-2-7-4-9-10(5-8(7)3-6)15(16)14-11(12)13-9/h11-13H,2-10H2,1H3,(H,19,20);11-13H,2-10H2,1H3,(H,19,20,21);4-6H,2-3H2,1H3.
What are the key properties of 3-chloro-7-methyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium;7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine;7-methyl-N-(3-morpholin-4-ylpropyl)-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium-3-amine?
3-chloro-7-methyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium;7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine;7-methyl-N-(3-morpholin-4-ylpropyl)-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium-3-amine has a molecular weight of 938.53 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-methyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium;7-methyl-N-(3-morpholin-4-ylpropyl)-1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-amine;7-methyl-N-(3-morpholin-4-ylpropyl)-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium-3-amine is sourced from PubChem (CID 161418359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).