2-[[2-butyl-5-chloro-3-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]ethyl 5,6-dinitrooxyhexyl carbonate

C31H40ClN9O10 — CID 143854175

IUPAC2-[[2-butyl-5-chloro-3-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]ethyl 5,6-dinitrooxyhexyl carbonate
SMILESCCCCc1nc(Cl)c(C(=O)NCCOC(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2/C(N)=N/NN)cc1
InChIInChI=1S/C31H40ClN9O10/c1-2-3-11-26-36-28(32)27(39(26)19-21-12-14-22(15-13-21)24-9-4-5-10-25(24)29(33)37-38-34)30(42)35-16-18-49-31(43)48-17-7-6-8-23(51-41(46)47)20-50-40(44)45/h4-5,9-10,12-15,23,38H,2-3,6-8,11,16-20,34H2,1H3,(H2,33,37)(H,35,42)
InChIKeyLMZCEUSXDCBBFO-UHFFFAOYSA-N
MW734.17 g/mol
LogP3.52
Rot. Bonds22

About 2-[[2-butyl-5-chloro-3-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]ethyl 5,6-dinitrooxyhexyl carbonate

2-[[2-butyl-5-chloro-3-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]ethyl 5,6-dinitrooxyhexyl carbonate (PubChem CID 143854175) has the molecular formula C31H40ClN9O10 and a molecular weight of 734.17 g/mol. Its IUPAC name is 2-[[2-butyl-5-chloro-3-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]ethyl 5,6-dinitrooxyhexyl carbonate.

Molecular Properties

Compound Name2-[[2-butyl-5-chloro-3-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]ethyl 5,6-dinitrooxyhexyl carbonate
PubChem CID143854175
Molecular FormulaC31H40ClN9O10
Molecular Weight734.17 g/mol
Exact Mass733.26
IUPAC Name2-[[2-butyl-5-chloro-3-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]ethyl 5,6-dinitrooxyhexyl carbonate
SMILESCCCCc1nc(Cl)c(C(=O)NCCOC(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2/C(N)=N/NN)cc1
InChIInChI=1S/C31H40ClN9O10/c1-2-3-11-26-36-28(32)27(39(26)19-21-12-14-22(15-13-21)24-9-4-5-10-25(24)29(33)37-38-34)30(42)35-16-18-49-31(43)48-17-7-6-8-23(51-41(46)47)20-50-40(44)45/h4-5,9-10,12-15,23,38H,2-3,6-8,11,16-20,34H2,1H3,(H2,33,37)(H,35,42)
InChIKeyLMZCEUSXDCBBFO-UHFFFAOYSA-N
XLogP3.52
TPSA263.62 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.17
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 2-[[2-butyl-5-chloro-3-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]ethyl 5,6-dinitrooxyhexyl 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

[(2R)-1-[(5S)-5,6-dinitrooxyhexoxy]-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 24962010
[1-(5,6-dinitrooxyhexoxy)-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 143701474
4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate
CID 142757068
[(6S)-6-methyl-7-nitrooxyheptyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 59370640
3-[[4-[2-[(Z)-N'-[amino-[2-(2-nitrooxyethoxy)ethoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143266487
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
(5,7-dinitrooxy-1-propanoyloxyheptyl) 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 24960915
[3-[[4-[2-[(Z)-N'-[amino-[[4-(nitrooxymethyl)phenyl]methoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate
CID 143266844
2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoic acid;5,6-dinitrooxyhexyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate;4-nitrooxybutyl 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoate
CID 123209105
[4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate
CID 143266571
2-(5,6-dinitrooxyhexoxycarbonyloxy)propan-2-yl 3-[[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 143701421
1-[(5S)-5-nitrooxyheptanoyl]oxyethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 89057501

Frequently Asked Questions

What is the IUPAC name of 2-[[2-butyl-5-chloro-3-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]ethyl 5,6-dinitrooxyhexyl carbonate?
The IUPAC name of 2-[[2-butyl-5-chloro-3-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]ethyl 5,6-dinitrooxyhexyl carbonate (CID 143854175) is 2-[[2-butyl-5-chloro-3-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]ethyl 5,6-dinitrooxyhexyl carbonate.
What is the SMILES notation for 2-[[2-butyl-5-chloro-3-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]ethyl 5,6-dinitrooxyhexyl carbonate?
The canonical SMILES for 2-[[2-butyl-5-chloro-3-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]ethyl 5,6-dinitrooxyhexyl carbonate is CCCCc1nc(Cl)c(C(=O)NCCOC(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2/C(N)=N/NN)cc1.
What is the InChIKey of 2-[[2-butyl-5-chloro-3-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]ethyl 5,6-dinitrooxyhexyl carbonate?
The InChIKey is LMZCEUSXDCBBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN9O10/c1-2-3-11-26-36-28(32)27(39(26)19-21-12-14-22(15-13-21)24-9-4-5-10-25(24)29(33)37-38-34)30(42)35-16-18-49-31(43)48-17-7-6-8-23(51-41(46)47)20-50-40(44)45/h4-5,9-10,12-15,23,38H,2-3,6-8,11,16-20,34H2,1H3,(H2,33,37)(H,35,42).
What are the key properties of 2-[[2-butyl-5-chloro-3-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]ethyl 5,6-dinitrooxyhexyl carbonate?
2-[[2-butyl-5-chloro-3-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]ethyl 5,6-dinitrooxyhexyl carbonate has a molecular weight of 734.17 g/mol, XLogP of 3.52, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-butyl-5-chloro-3-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]ethyl 5,6-dinitrooxyhexyl carbonate is sourced from PubChem (CID 143854175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).