[10-nitrooxy-1-(4-nitrooxybutanoylamino)-7-oxodecan-5-yl] formate

C15H25N3O10 — CID 159309782

IUPAC[10-nitrooxy-1-(4-nitrooxybutanoylamino)-7-oxodecan-5-yl] formate
SMILESO=COC(CCCCNC(=O)CCCO[N+](=O)[O-])CC(=O)CCCO[N+](=O)[O-]
InChIInChI=1S/C15H25N3O10/c19-12-26-14(11-13(20)5-3-9-27-17(22)23)6-1-2-8-16-15(21)7-4-10-28-18(24)25/h12,14H,1-11H2,(H,16,21)
InChIKeyPMDDZUUCGRYDFX-UHFFFAOYSA-N
MW407.38 g/mol
LogP0.75
Rot. Bonds19

About [10-nitrooxy-1-(4-nitrooxybutanoylamino)-7-oxodecan-5-yl] formate

[10-nitrooxy-1-(4-nitrooxybutanoylamino)-7-oxodecan-5-yl] formate (PubChem CID 159309782) has the molecular formula C15H25N3O10 and a molecular weight of 407.38 g/mol. Its IUPAC name is [10-nitrooxy-1-(4-nitrooxybutanoylamino)-7-oxodecan-5-yl] formate.

Molecular Properties

Compound Name[10-nitrooxy-1-(4-nitrooxybutanoylamino)-7-oxodecan-5-yl] formate
PubChem CID159309782
Molecular FormulaC15H25N3O10
Molecular Weight407.38 g/mol
Exact Mass407.15
IUPAC Name[10-nitrooxy-1-(4-nitrooxybutanoylamino)-7-oxodecan-5-yl] formate
SMILESO=COC(CCCCNC(=O)CCCO[N+](=O)[O-])CC(=O)CCCO[N+](=O)[O-]
InChIInChI=1S/C15H25N3O10/c19-12-26-14(11-13(20)5-3-9-27-17(22)23)6-1-2-8-16-15(21)7-4-10-28-18(24)25/h12,14H,1-11H2,(H,16,21)
InChIKeyPMDDZUUCGRYDFX-UHFFFAOYSA-N
XLogP0.75
TPSA177.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[6-(3-methylbutylamino)-6-oxohexyl] nitrate
CID 134467256
[4-(methylamino)-4-oxobutyl] nitrate
CID 87324405
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid
CID 59287676
[4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate
CID 159229319
3-[[(5S)-5,6-dinitrooxyhexanoyl]amino]propanoic acid
CID 140866890
3-[(5-amino-5-formyloxypentyl)amino]-3-oxopropanoic acid
CID 89403463
2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate
CID 143381490
(4S)-4-[[(1S)-5-[[2-(2-butoxyethoxy)acetyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[10-formyloxy-17-[2-[2-(methylamino)ethoxy]ethoxy]-8,16-dioxoheptadecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[(10-formyloxy-8-oxohexadecanoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 160819292
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
3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate
CID 14210777
4-methoxy-N-[5-(4-methoxybutanoylamino)hexyl]butanamide
CID 59074160
5-hydroxy-N-[4-(5-hydroxyhexanoylamino)butyl]hexanamide
CID 101050420

Frequently Asked Questions

What is the IUPAC name of [10-nitrooxy-1-(4-nitrooxybutanoylamino)-7-oxodecan-5-yl] formate?
The IUPAC name of [10-nitrooxy-1-(4-nitrooxybutanoylamino)-7-oxodecan-5-yl] formate (CID 159309782) is [10-nitrooxy-1-(4-nitrooxybutanoylamino)-7-oxodecan-5-yl] formate.
What is the SMILES notation for [10-nitrooxy-1-(4-nitrooxybutanoylamino)-7-oxodecan-5-yl] formate?
The canonical SMILES for [10-nitrooxy-1-(4-nitrooxybutanoylamino)-7-oxodecan-5-yl] formate is O=COC(CCCCNC(=O)CCCO[N+](=O)[O-])CC(=O)CCCO[N+](=O)[O-].
What is the InChIKey of [10-nitrooxy-1-(4-nitrooxybutanoylamino)-7-oxodecan-5-yl] formate?
The InChIKey is PMDDZUUCGRYDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O10/c19-12-26-14(11-13(20)5-3-9-27-17(22)23)6-1-2-8-16-15(21)7-4-10-28-18(24)25/h12,14H,1-11H2,(H,16,21).
What are the key properties of [10-nitrooxy-1-(4-nitrooxybutanoylamino)-7-oxodecan-5-yl] formate?
[10-nitrooxy-1-(4-nitrooxybutanoylamino)-7-oxodecan-5-yl] formate has a molecular weight of 407.38 g/mol, XLogP of 0.75, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [10-nitrooxy-1-(4-nitrooxybutanoylamino)-7-oxodecan-5-yl] formate is sourced from PubChem (CID 159309782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).