bis([1-amino-4-[(1-amino-7,8-dinitrooxy-3-oxooctylidene)amino]butyl] formate);[1-amino-4-[(1-amino-6-nitrooxy-3-oxohexylidene)amino]butyl] formate;bis([1-amino-4-[(1-amino-8-nitrooxy-3-oxooctylidene)amino]butyl] formate)

C63H114N22O36 — CID 157264718

IUPACbis([1-amino-4-[(1-amino-7,8-dinitrooxy-3-oxooctylidene)amino]butyl] formate);[1-amino-4-[(1-amino-6-nitrooxy-3-oxohexylidene)amino]butyl] formate;bis([1-amino-4-[(1-amino-8-nitrooxy-3-oxooctylidene)amino]butyl] formate)
SMILESN/C(CC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])=N\CCCC(N)OC=O.N/C(CC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])=N\CCCC(N)OC=O.N/C(CC(=O)CCCCCO[N+](=O)[O-])=N\CCCC(N)OC=O.N/C(CC(=O)CCCCCO[N+](=O)[O-])=N\CCCC(N)OC=O.N/C(CC(=O)CCCO[N+](=O)[O-])=N\CCCC(N)OC=O
InChIInChI=1S/2C13H23N5O9.2C13H24N4O6.C11H20N4O6/c2*14-12(16-6-2-5-13(15)25-9-19)7-10(20)3-1-4-11(27-18(23)24)8-26-17(21)22;2*14-12(16-7-4-6-13(15)22-10-18)9-11(19)5-2-1-3-8-23-17(20)21;12-10(14-5-1-4-11(13)20-8-16)7-9(17)3-2-6-21-15(18)19/h2*9,11,13H,1-8,15H2,(H2,14,16);2*10,13H,1-9,15H2,(H2,14,16);8,11H,1-7,13H2,(H2,12,14)
InChIKeyAXWCYJZTXFLZQQ-UHFFFAOYSA-N
MW1755.72 g/mol
LogP-0.86
Rot. Bonds77

About bis([1-amino-4-[(1-amino-7,8-dinitrooxy-3-oxooctylidene)amino]butyl] formate);[1-amino-4-[(1-amino-6-nitrooxy-3-oxohexylidene)amino]butyl] formate;bis([1-amino-4-[(1-amino-8-nitrooxy-3-oxooctylidene)amino]butyl] formate)

bis([1-amino-4-[(1-amino-7,8-dinitrooxy-3-oxooctylidene)amino]butyl] formate);[1-amino-4-[(1-amino-6-nitrooxy-3-oxohexylidene)amino]butyl] formate;bis([1-amino-4-[(1-amino-8-nitrooxy-3-oxooctylidene)amino]butyl] formate) (PubChem CID 157264718) has the molecular formula C63H114N22O36 and a molecular weight of 1755.72 g/mol. Its IUPAC name is bis([1-amino-4-[(1-amino-7,8-dinitrooxy-3-oxooctylidene)amino]butyl] formate);[1-amino-4-[(1-amino-6-nitrooxy-3-oxohexylidene)amino]butyl] formate;bis([1-amino-4-[(1-amino-8-nitrooxy-3-oxooctylidene)amino]butyl] formate).

Molecular Properties

Compound Namebis([1-amino-4-[(1-amino-7,8-dinitrooxy-3-oxooctylidene)amino]butyl] formate);[1-amino-4-[(1-amino-6-nitrooxy-3-oxohexylidene)amino]butyl] formate;bis([1-amino-4-[(1-amino-8-nitrooxy-3-oxooctylidene)amino]butyl] formate)
PubChem CID157264718
Molecular FormulaC63H114N22O36
Molecular Weight1755.72 g/mol
Exact Mass1754.78
IUPAC Namebis([1-amino-4-[(1-amino-7,8-dinitrooxy-3-oxooctylidene)amino]butyl] formate);[1-amino-4-[(1-amino-6-nitrooxy-3-oxohexylidene)amino]butyl] formate;bis([1-amino-4-[(1-amino-8-nitrooxy-3-oxooctylidene)amino]butyl] formate)
SMILESN/C(CC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])=N\CCCC(N)OC=O.N/C(CC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])=N\CCCC(N)OC=O.N/C(CC(=O)CCCCCO[N+](=O)[O-])=N\CCCC(N)OC=O.N/C(CC(=O)CCCCCO[N+](=O)[O-])=N\CCCC(N)OC=O.N/C(CC(=O)CCCO[N+](=O)[O-])=N\CCCC(N)OC=O
InChIInChI=1S/2C13H23N5O9.2C13H24N4O6.C11H20N4O6/c2*14-12(16-6-2-5-13(15)25-9-19)7-10(20)3-1-4-11(27-18(23)24)8-26-17(21)22;2*14-12(16-7-4-6-13(15)22-10-18)9-11(19)5-2-1-3-8-23-17(20)21;12-10(14-5-1-4-11(13)20-8-16)7-9(17)3-2-6-21-15(18)19/h2*9,11,13H,1-8,15H2,(H2,14,16);2*10,13H,1-9,15H2,(H2,14,16);8,11H,1-7,13H2,(H2,12,14)
InChIKeyAXWCYJZTXFLZQQ-UHFFFAOYSA-N
XLogP-0.86
TPSA905.44 Ų
H-Bond Donors10
H-Bond Acceptors46
Rotatable Bonds77
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001755.72
LogP ≤ 5-0.86
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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': 'imine_1', 'substructure': 'N/A'}

Analyze bis([1-amino-4-[(1-amino-7,8-dinitrooxy-3-oxooctylidene)amino]butyl] formate);[1-amino-4-[(1-amino-6-nitrooxy-3-oxohexylidene)amino]butyl] formate;bis([1-amino-4-[(1-amino-8-nitrooxy-3-oxooctylidene)amino]butyl] formate) with MolForge

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Related Compounds

[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
CID 145162030
2-(5,6-dinitrooxyhexanoylamino)acetic acid
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[10-nitrooxy-1-(4-nitrooxybutanoylamino)-7-oxodecan-5-yl] formate
CID 159309782
3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid
CID 140866890
[(5R)-5,6-dinitrooxyhexyl] ethyl carbonate
CID 123194109
2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid
CID 91548180
2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid
CID 160941839
[6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate
CID 53230735
(2S)-2-amino-5-[(1-amino-2-nitroethylidene)amino]pentanamide
CID 173187265
[(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate
CID 87508510
1,3-dinitrooxypropan-2-yl nitrate;octanoic acid
CID 130366765
5-nitrooxypentyl formate
CID 142971744

Frequently Asked Questions

What is the IUPAC name of bis([1-amino-4-[(1-amino-7,8-dinitrooxy-3-oxooctylidene)amino]butyl] formate);[1-amino-4-[(1-amino-6-nitrooxy-3-oxohexylidene)amino]butyl] formate;bis([1-amino-4-[(1-amino-8-nitrooxy-3-oxooctylidene)amino]butyl] formate)?
The IUPAC name of bis([1-amino-4-[(1-amino-7,8-dinitrooxy-3-oxooctylidene)amino]butyl] formate);[1-amino-4-[(1-amino-6-nitrooxy-3-oxohexylidene)amino]butyl] formate;bis([1-amino-4-[(1-amino-8-nitrooxy-3-oxooctylidene)amino]butyl] formate) (CID 157264718) is bis([1-amino-4-[(1-amino-7,8-dinitrooxy-3-oxooctylidene)amino]butyl] formate);[1-amino-4-[(1-amino-6-nitrooxy-3-oxohexylidene)amino]butyl] formate;bis([1-amino-4-[(1-amino-8-nitrooxy-3-oxooctylidene)amino]butyl] formate).
What is the SMILES notation for bis([1-amino-4-[(1-amino-7,8-dinitrooxy-3-oxooctylidene)amino]butyl] formate);[1-amino-4-[(1-amino-6-nitrooxy-3-oxohexylidene)amino]butyl] formate;bis([1-amino-4-[(1-amino-8-nitrooxy-3-oxooctylidene)amino]butyl] formate)?
The canonical SMILES for bis([1-amino-4-[(1-amino-7,8-dinitrooxy-3-oxooctylidene)amino]butyl] formate);[1-amino-4-[(1-amino-6-nitrooxy-3-oxohexylidene)amino]butyl] formate;bis([1-amino-4-[(1-amino-8-nitrooxy-3-oxooctylidene)amino]butyl] formate) is N/C(CC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])=N\CCCC(N)OC=O.N/C(CC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])=N\CCCC(N)OC=O.N/C(CC(=O)CCCCCO[N+](=O)[O-])=N\CCCC(N)OC=O.N/C(CC(=O)CCCCCO[N+](=O)[O-])=N\CCCC(N)OC=O.N/C(CC(=O)CCCO[N+](=O)[O-])=N\CCCC(N)OC=O.
What is the InChIKey of bis([1-amino-4-[(1-amino-7,8-dinitrooxy-3-oxooctylidene)amino]butyl] formate);[1-amino-4-[(1-amino-6-nitrooxy-3-oxohexylidene)amino]butyl] formate;bis([1-amino-4-[(1-amino-8-nitrooxy-3-oxooctylidene)amino]butyl] formate)?
The InChIKey is AXWCYJZTXFLZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H23N5O9.2C13H24N4O6.C11H20N4O6/c2*14-12(16-6-2-5-13(15)25-9-19)7-10(20)3-1-4-11(27-18(23)24)8-26-17(21)22;2*14-12(16-7-4-6-13(15)22-10-18)9-11(19)5-2-1-3-8-23-17(20)21;12-10(14-5-1-4-11(13)20-8-16)7-9(17)3-2-6-21-15(18)19/h2*9,11,13H,1-8,15H2,(H2,14,16);2*10,13H,1-9,15H2,(H2,14,16);8,11H,1-7,13H2,(H2,12,14).
What are the key properties of bis([1-amino-4-[(1-amino-7,8-dinitrooxy-3-oxooctylidene)amino]butyl] formate);[1-amino-4-[(1-amino-6-nitrooxy-3-oxohexylidene)amino]butyl] formate;bis([1-amino-4-[(1-amino-8-nitrooxy-3-oxooctylidene)amino]butyl] formate)?
bis([1-amino-4-[(1-amino-7,8-dinitrooxy-3-oxooctylidene)amino]butyl] formate);[1-amino-4-[(1-amino-6-nitrooxy-3-oxohexylidene)amino]butyl] formate;bis([1-amino-4-[(1-amino-8-nitrooxy-3-oxooctylidene)amino]butyl] formate) has a molecular weight of 1755.72 g/mol, XLogP of -0.86, 77 rotatable bonds, 10 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for bis([1-amino-4-[(1-amino-7,8-dinitrooxy-3-oxooctylidene)amino]butyl] formate);[1-amino-4-[(1-amino-6-nitrooxy-3-oxohexylidene)amino]butyl] formate;bis([1-amino-4-[(1-amino-8-nitrooxy-3-oxooctylidene)amino]butyl] formate) is sourced from PubChem (CID 157264718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).