[2-[[1,8-dinitrooxyoctan-2-yl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;[2-[[methyl(octan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate

C36H60N8O10 — CID 88659983

IUPAC[2-[[1,8-dinitrooxyoctan-2-yl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;[2-[[methyl(octan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate
SMILESCCCCCCC(C)N(C)Cc1ncccc1OC(=O)N(C)C.CN(C)C(=O)Oc1cccnc1CN(C)C(CCCCCCO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C18H29N5O8.C18H31N3O2/c1-20(2)18(24)31-17-10-8-11-19-16(17)13-21(3)15(14-30-23(27)28)9-6-4-5-7-12-29-22(25)26;1-6-7-8-9-11-15(2)21(5)14-16-17(12-10-13-19-16)23-18(22)20(3)4/h8,10-11,15H,4-7,9,12-14H2,1-3H3;10,12-13,15H,6-9,11,14H2,1-5H3
InChIKeyLHCDLCWMCSAYIC-UHFFFAOYSA-N
MW764.92 g/mol
LogP6.24
Rot. Bonds24

About [2-[[1,8-dinitrooxyoctan-2-yl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;[2-[[methyl(octan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate

[2-[[1,8-dinitrooxyoctan-2-yl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;[2-[[methyl(octan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate (PubChem CID 88659983) has the molecular formula C36H60N8O10 and a molecular weight of 764.92 g/mol. Its IUPAC name is [2-[[1,8-dinitrooxyoctan-2-yl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;[2-[[methyl(octan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[[1,8-dinitrooxyoctan-2-yl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;[2-[[methyl(octan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate
PubChem CID88659983
Molecular FormulaC36H60N8O10
Molecular Weight764.92 g/mol
Exact Mass764.44
IUPAC Name[2-[[1,8-dinitrooxyoctan-2-yl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;[2-[[methyl(octan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate
SMILESCCCCCCC(C)N(C)Cc1ncccc1OC(=O)N(C)C.CN(C)C(=O)Oc1cccnc1CN(C)C(CCCCCCO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C18H29N5O8.C18H31N3O2/c1-20(2)18(24)31-17-10-8-11-19-16(17)13-21(3)15(14-30-23(27)28)9-6-4-5-7-12-29-22(25)26;1-6-7-8-9-11-15(2)21(5)14-16-17(12-10-13-19-16)23-18(22)20(3)4/h8,10-11,15H,4-7,9,12-14H2,1-3H3;10,12-13,15H,6-9,11,14H2,1-5H3
InChIKeyLHCDLCWMCSAYIC-UHFFFAOYSA-N
XLogP6.24
TPSA196.08 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.92
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-[[1,8-dinitrooxyoctan-2-yl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;[2-[[methyl(octan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate with MolForge

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Related Compounds

[2-[[methyl(nonan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate
CID 70432937
[2-[[hexyl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate
CID 3074951
[2-[[9-[[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-methylamino]nonyl-methylamino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;perchloric acid
CID 88659974
[2-(dimethylamino)-3-pyridinyl] octanoate
CID 154635229
[2-[[cyclohexyl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate
CID 3074957
3-decoxy-2-nitropyridine
CID 152620226
[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-(2-propylpentanoyloxymethyl)azanium chloride
CID 17065341
[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-[10-(trimethylazaniumyl)decyl]azanium
CID 165360156
[2-[[butyl(methyl)amino]methylideneamino]-3-pyridinyl] N,N-dimethylcarbamate
CID 67568014
phosphane;tetradecyl nitrate
CID 174825024
3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate
CID 70671082
[1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide
CID 173406385

Frequently Asked Questions

What is the IUPAC name of [2-[[1,8-dinitrooxyoctan-2-yl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;[2-[[methyl(octan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate?
The IUPAC name of [2-[[1,8-dinitrooxyoctan-2-yl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;[2-[[methyl(octan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate (CID 88659983) is [2-[[1,8-dinitrooxyoctan-2-yl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;[2-[[methyl(octan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[[1,8-dinitrooxyoctan-2-yl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;[2-[[methyl(octan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[[1,8-dinitrooxyoctan-2-yl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;[2-[[methyl(octan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate is CCCCCCC(C)N(C)Cc1ncccc1OC(=O)N(C)C.CN(C)C(=O)Oc1cccnc1CN(C)C(CCCCCCO[N+](=O)[O-])CO[N+](=O)[O-].
What is the InChIKey of [2-[[1,8-dinitrooxyoctan-2-yl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;[2-[[methyl(octan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate?
The InChIKey is LHCDLCWMCSAYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O8.C18H31N3O2/c1-20(2)18(24)31-17-10-8-11-19-16(17)13-21(3)15(14-30-23(27)28)9-6-4-5-7-12-29-22(25)26;1-6-7-8-9-11-15(2)21(5)14-16-17(12-10-13-19-16)23-18(22)20(3)4/h8,10-11,15H,4-7,9,12-14H2,1-3H3;10,12-13,15H,6-9,11,14H2,1-5H3.
What are the key properties of [2-[[1,8-dinitrooxyoctan-2-yl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;[2-[[methyl(octan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate?
[2-[[1,8-dinitrooxyoctan-2-yl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;[2-[[methyl(octan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate has a molecular weight of 764.92 g/mol, XLogP of 6.24, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1,8-dinitrooxyoctan-2-yl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;[2-[[methyl(octan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate is sourced from PubChem (CID 88659983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).