[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-12,13-dinitrooxytridecyl] hydrogen carbonate

C23H34N2O13 — CID 118438283

IUPAC[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-12,13-dinitrooxytridecyl] hydrogen carbonate
SMILESCOC1=C(OC)C(=O)C(C(CCCCCCCCCOC(=O)O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])=C(C)C1=O
InChIInChI=1S/C23H34N2O13/c1-15-18(20(27)22(35-3)21(34-2)19(15)26)16(13-17(38-25(32)33)14-37-24(30)31)11-9-7-5-4-6-8-10-12-36-23(28)29/h16-17H,4-14H2,1-3H3,(H,28,29)
InChIKeyWGEPCGZGSQAPRA-UHFFFAOYSA-N
MW546.53 g/mol
LogP3.57
Rot. Bonds20

About [10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-12,13-dinitrooxytridecyl] hydrogen carbonate

[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-12,13-dinitrooxytridecyl] hydrogen carbonate (PubChem CID 118438283) has the molecular formula C23H34N2O13 and a molecular weight of 546.53 g/mol. Its IUPAC name is [10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-12,13-dinitrooxytridecyl] hydrogen carbonate.

Molecular Properties

Compound Name[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-12,13-dinitrooxytridecyl] hydrogen carbonate
PubChem CID118438283
Molecular FormulaC23H34N2O13
Molecular Weight546.53 g/mol
Exact Mass546.21
IUPAC Name[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-12,13-dinitrooxytridecyl] hydrogen carbonate
SMILESCOC1=C(OC)C(=O)C(C(CCCCCCCCCOC(=O)O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])=C(C)C1=O
InChIInChI=1S/C23H34N2O13/c1-15-18(20(27)22(35-3)21(34-2)19(15)26)16(13-17(38-25(32)33)14-37-24(30)31)11-9-7-5-4-6-8-10-12-36-23(28)29/h16-17H,4-14H2,1-3H3,(H,28,29)
InChIKeyWGEPCGZGSQAPRA-UHFFFAOYSA-N
XLogP3.57
TPSA203.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-12,13-dinitrooxytridecyl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;4-nitrooxybutyl 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoate
CID 144733134
[(5R)-5,6-dinitrooxyhexyl] ethyl carbonate
CID 123194109
[(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate
CID 87508510
4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate
CID 71525758
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
5,6-dinitrooxyhexyl 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 72804120
[(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 91028318
3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl 4-nitrooxybutanoate
CID 118438222
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl acetate
CID 11090205
5,6-dinitrooxyhexyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoate
CID 76639757
2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid
CID 160941839
4-nitrooxybutyl 4-phenyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
CID 86304534

Frequently Asked Questions

What is the IUPAC name of [10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-12,13-dinitrooxytridecyl] hydrogen carbonate?
The IUPAC name of [10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-12,13-dinitrooxytridecyl] hydrogen carbonate (CID 118438283) is [10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-12,13-dinitrooxytridecyl] hydrogen carbonate.
What is the SMILES notation for [10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-12,13-dinitrooxytridecyl] hydrogen carbonate?
The canonical SMILES for [10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-12,13-dinitrooxytridecyl] hydrogen carbonate is COC1=C(OC)C(=O)C(C(CCCCCCCCCOC(=O)O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])=C(C)C1=O.
What is the InChIKey of [10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-12,13-dinitrooxytridecyl] hydrogen carbonate?
The InChIKey is WGEPCGZGSQAPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O13/c1-15-18(20(27)22(35-3)21(34-2)19(15)26)16(13-17(38-25(32)33)14-37-24(30)31)11-9-7-5-4-6-8-10-12-36-23(28)29/h16-17H,4-14H2,1-3H3,(H,28,29).
What are the key properties of [10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-12,13-dinitrooxytridecyl] hydrogen carbonate?
[10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-12,13-dinitrooxytridecyl] hydrogen carbonate has a molecular weight of 546.53 g/mol, XLogP of 3.57, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-12,13-dinitrooxytridecyl] hydrogen carbonate is sourced from PubChem (CID 118438283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).