N,N'-diamino-2-[4-[(2-butyl-5-chloro-4-methyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]benzenecarboximidamide;6-nitrooxyhexoxycarbonyloxymethyl formate

C31H44ClN7O8 — CID 143701437

IUPACN,N'-diamino-2-[4-[(2-butyl-5-chloro-4-methyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]benzenecarboximidamide;6-nitrooxyhexoxycarbonyloxymethyl formate
SMILESCCCCC1NC(Cl)=C(C)N1Cc1ccc(-c2ccccc2/C(=N/N)NN)cc1.O=COCOC(=O)OCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C22H29ClN6.C9H15NO8/c1-3-4-9-20-26-21(23)15(2)29(20)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22(27-24)28-25;11-7-15-8-17-9(12)16-5-3-1-2-4-6-18-10(13)14/h5-8,10-13,20,26H,3-4,9,14,24-25H2,1-2H3,(H,27,28);7H,1-6,8H2
InChIKeyBFAWBHNXHJOZMJ-UHFFFAOYSA-N
MW678.19 g/mol
LogP4.83
Rot. Bonds18

About N,N'-diamino-2-[4-[(2-butyl-5-chloro-4-methyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]benzenecarboximidamide;6-nitrooxyhexoxycarbonyloxymethyl formate

N,N'-diamino-2-[4-[(2-butyl-5-chloro-4-methyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]benzenecarboximidamide;6-nitrooxyhexoxycarbonyloxymethyl formate (PubChem CID 143701437) has the molecular formula C31H44ClN7O8 and a molecular weight of 678.19 g/mol. Its IUPAC name is N,N'-diamino-2-[4-[(2-butyl-5-chloro-4-methyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]benzenecarboximidamide;6-nitrooxyhexoxycarbonyloxymethyl formate.

Molecular Properties

Compound NameN,N'-diamino-2-[4-[(2-butyl-5-chloro-4-methyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]benzenecarboximidamide;6-nitrooxyhexoxycarbonyloxymethyl formate
PubChem CID143701437
Molecular FormulaC31H44ClN7O8
Molecular Weight678.19 g/mol
Exact Mass677.29
IUPAC NameN,N'-diamino-2-[4-[(2-butyl-5-chloro-4-methyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]benzenecarboximidamide;6-nitrooxyhexoxycarbonyloxymethyl formate
SMILESCCCCC1NC(Cl)=C(C)N1Cc1ccc(-c2ccccc2/C(=N/N)NN)cc1.O=COCOC(=O)OCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C22H29ClN6.C9H15NO8/c1-3-4-9-20-26-21(23)15(2)29(20)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22(27-24)28-25;11-7-15-8-17-9(12)16-5-3-1-2-4-6-18-10(13)14/h5-8,10-13,20,26H,3-4,9,14,24-25H2,1-2H3,(H,27,28);7H,1-6,8H2
InChIKeyBFAWBHNXHJOZMJ-UHFFFAOYSA-N
XLogP4.83
TPSA205.90 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.19
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1,2-dihydroimidazol-3-yl]methyl]phenyl]-N'-hydrazinylbenzenecarboximidamide
CID 170149855
2-(5,6-dinitrooxyhexoxycarbonyloxy)propan-2-yl 3-[[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 143701421
N,N'-diamino-2-(4-methylphenyl)benzenecarboximidamide
CID 137403371
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
[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
[5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate
CID 143266838
N,N'-diamino-2-[4-[[4-chloro-5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]phenyl]benzenecarboximidamide;ethane
CID 169196322
5-[2-[4-[(2-butyl-4,5-dimethyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]phenyl]-2,3-dihydro-1H-tetrazole
CID 143686928
2-[4-[(4-chloro-5-methylimidazol-1-yl)methyl]phenyl]-N'-methyl-N-(methylideneamino)benzenecarboximidamide;propan-2-yloxycarbonyloxymethyl formate
CID 143686932
nonyl 2-(4-methylphenyl)benzoate
CID 90306403
4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate
CID 142757068
4-nitrooxybutyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;3-nitrooxypropyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-(2-nitrosoperoxyethoxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;5-nitrosoperoxypentyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 161490236

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-[4-[(2-butyl-5-chloro-4-methyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]benzenecarboximidamide;6-nitrooxyhexoxycarbonyloxymethyl formate?
The IUPAC name of N,N'-diamino-2-[4-[(2-butyl-5-chloro-4-methyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]benzenecarboximidamide;6-nitrooxyhexoxycarbonyloxymethyl formate (CID 143701437) is N,N'-diamino-2-[4-[(2-butyl-5-chloro-4-methyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]benzenecarboximidamide;6-nitrooxyhexoxycarbonyloxymethyl formate.
What is the SMILES notation for N,N'-diamino-2-[4-[(2-butyl-5-chloro-4-methyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]benzenecarboximidamide;6-nitrooxyhexoxycarbonyloxymethyl formate?
The canonical SMILES for N,N'-diamino-2-[4-[(2-butyl-5-chloro-4-methyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]benzenecarboximidamide;6-nitrooxyhexoxycarbonyloxymethyl formate is CCCCC1NC(Cl)=C(C)N1Cc1ccc(-c2ccccc2/C(=N/N)NN)cc1.O=COCOC(=O)OCCCCCCO[N+](=O)[O-].
What is the InChIKey of N,N'-diamino-2-[4-[(2-butyl-5-chloro-4-methyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]benzenecarboximidamide;6-nitrooxyhexoxycarbonyloxymethyl formate?
The InChIKey is BFAWBHNXHJOZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6.C9H15NO8/c1-3-4-9-20-26-21(23)15(2)29(20)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22(27-24)28-25;11-7-15-8-17-9(12)16-5-3-1-2-4-6-18-10(13)14/h5-8,10-13,20,26H,3-4,9,14,24-25H2,1-2H3,(H,27,28);7H,1-6,8H2.
What are the key properties of N,N'-diamino-2-[4-[(2-butyl-5-chloro-4-methyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]benzenecarboximidamide;6-nitrooxyhexoxycarbonyloxymethyl formate?
N,N'-diamino-2-[4-[(2-butyl-5-chloro-4-methyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]benzenecarboximidamide;6-nitrooxyhexoxycarbonyloxymethyl formate has a molecular weight of 678.19 g/mol, XLogP of 4.83, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-[4-[(2-butyl-5-chloro-4-methyl-1,2-dihydroimidazol-3-yl)methyl]phenyl]benzenecarboximidamide;6-nitrooxyhexoxycarbonyloxymethyl formate is sourced from PubChem (CID 143701437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).