2,5-dimethoxy-1-N,4-N-bis(3-methoxypropyl)-3,6-dinitrobenzene-1,4-dicarboxamide

C18H26N4O10 — CID 11004999

IUPAC2,5-dimethoxy-1-N,4-N-bis(3-methoxypropyl)-3,6-dinitrobenzene-1,4-dicarboxamide
SMILESCOCCCNC(=O)c1c(OC)c([N+](=O)[O-])c(C(=O)NCCCOC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O10/c1-29-9-5-7-19-17(23)11-13(21(25)26)16(32-4)12(14(22(27)28)15(11)31-3)18(24)20-8-6-10-30-2/h5-10H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyYFCWKXAHXNVDOJ-UHFFFAOYSA-N
MW458.42 g/mol
LogP1.05
Rot. Bonds14

About 2,5-dimethoxy-1-N,4-N-bis(3-methoxypropyl)-3,6-dinitrobenzene-1,4-dicarboxamide

2,5-dimethoxy-1-N,4-N-bis(3-methoxypropyl)-3,6-dinitrobenzene-1,4-dicarboxamide (PubChem CID 11004999) has the molecular formula C18H26N4O10 and a molecular weight of 458.42 g/mol. Its IUPAC name is 2,5-dimethoxy-1-N,4-N-bis(3-methoxypropyl)-3,6-dinitrobenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2,5-dimethoxy-1-N,4-N-bis(3-methoxypropyl)-3,6-dinitrobenzene-1,4-dicarboxamide
PubChem CID11004999
Molecular FormulaC18H26N4O10
Molecular Weight458.42 g/mol
Exact Mass458.16
IUPAC Name2,5-dimethoxy-1-N,4-N-bis(3-methoxypropyl)-3,6-dinitrobenzene-1,4-dicarboxamide
SMILESCOCCCNC(=O)c1c(OC)c([N+](=O)[O-])c(C(=O)NCCCOC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O10/c1-29-9-5-7-19-17(23)11-13(21(25)26)16(32-4)12(14(22(27)28)15(11)31-3)18(24)20-8-6-10-30-2/h5-10H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyYFCWKXAHXNVDOJ-UHFFFAOYSA-N
XLogP1.05
TPSA181.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide
CID 79820999
N-butyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 36711009
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
3-methoxy-4-nitro-N-(3-propan-2-yloxypropyl)-1H-pyrazole-5-carboxamide
CID 19511156
3,4,5-trimethoxy-2-nitro-N-nonylbenzamide
CID 46549879
3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide
CID 103736031
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
N-(3-methoxypropyl)-4-[(4-nitrobenzoyl)amino]benzamide
CID 17204997
2-hydrazinyl-N-(3-methoxypropyl)-5-nitrobenzamide
CID 62241467
N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
CID 35513765
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)amino]benzamide
CID 26160071
3-methoxy-4-nitro-N-octadecyl-1H-pyrazole-5-carboxamide
CID 19510916

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-1-N,4-N-bis(3-methoxypropyl)-3,6-dinitrobenzene-1,4-dicarboxamide?
The IUPAC name of 2,5-dimethoxy-1-N,4-N-bis(3-methoxypropyl)-3,6-dinitrobenzene-1,4-dicarboxamide (CID 11004999) is 2,5-dimethoxy-1-N,4-N-bis(3-methoxypropyl)-3,6-dinitrobenzene-1,4-dicarboxamide.
What is the SMILES notation for 2,5-dimethoxy-1-N,4-N-bis(3-methoxypropyl)-3,6-dinitrobenzene-1,4-dicarboxamide?
The canonical SMILES for 2,5-dimethoxy-1-N,4-N-bis(3-methoxypropyl)-3,6-dinitrobenzene-1,4-dicarboxamide is COCCCNC(=O)c1c(OC)c([N+](=O)[O-])c(C(=O)NCCCOC)c(OC)c1[N+](=O)[O-].
What is the InChIKey of 2,5-dimethoxy-1-N,4-N-bis(3-methoxypropyl)-3,6-dinitrobenzene-1,4-dicarboxamide?
The InChIKey is YFCWKXAHXNVDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O10/c1-29-9-5-7-19-17(23)11-13(21(25)26)16(32-4)12(14(22(27)28)15(11)31-3)18(24)20-8-6-10-30-2/h5-10H2,1-4H3,(H,19,23)(H,20,24).
What are the key properties of 2,5-dimethoxy-1-N,4-N-bis(3-methoxypropyl)-3,6-dinitrobenzene-1,4-dicarboxamide?
2,5-dimethoxy-1-N,4-N-bis(3-methoxypropyl)-3,6-dinitrobenzene-1,4-dicarboxamide has a molecular weight of 458.42 g/mol, XLogP of 1.05, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-1-N,4-N-bis(3-methoxypropyl)-3,6-dinitrobenzene-1,4-dicarboxamide is sourced from PubChem (CID 11004999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).