2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine

C18H24N4O4 — CID 25215086

IUPAC2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine
SMILESCCCCNc1ccc2c([N+](=O)[O-])c(NCCCC)ccc2c1[N+](=O)[O-]
InChIInChI=1S/C18H24N4O4/c1-3-5-11-19-15-9-7-14-13(17(15)21(23)24)8-10-16(18(14)22(25)26)20-12-6-4-2/h7-10,19-20H,3-6,11-12H2,1-2H3
InChIKeyVKOAPZMJASNBRT-UHFFFAOYSA-N
MW360.41 g/mol
LogP5.08
Rot. Bonds10

About 2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine

2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine (PubChem CID 25215086) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine.

Molecular Properties

Compound Name2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine
PubChem CID25215086
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine
SMILESCCCCNc1ccc2c([N+](=O)[O-])c(NCCCC)ccc2c1[N+](=O)[O-]
InChIInChI=1S/C18H24N4O4/c1-3-5-11-19-15-9-7-14-13(17(15)21(23)24)8-10-16(18(14)22(25)26)20-12-6-4-2/h7-10,19-20H,3-6,11-12H2,1-2H3
InChIKeyVKOAPZMJASNBRT-UHFFFAOYSA-N
XLogP5.08
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.41
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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1-N-butyl-4-nitrobenzene-1,2-diamine
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CID 86695970
N,N'-bis(2,3,4-trinitrophenyl)pentane-1,5-diamine
CID 23496475
3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide
CID 80793350
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
sodium 4-(dodecylamino)-3-nitrobenzenesulfonate
CID 45049270
2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 155168019

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine?
The IUPAC name of 2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine (CID 25215086) is 2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine.
What is the SMILES notation for 2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine?
The canonical SMILES for 2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine is CCCCNc1ccc2c([N+](=O)[O-])c(NCCCC)ccc2c1[N+](=O)[O-].
What is the InChIKey of 2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine?
The InChIKey is VKOAPZMJASNBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-3-5-11-19-15-9-7-14-13(17(15)21(23)24)8-10-16(18(14)22(25)26)20-12-6-4-2/h7-10,19-20H,3-6,11-12H2,1-2H3.
What are the key properties of 2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine?
2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine has a molecular weight of 360.41 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine is sourced from PubChem (CID 25215086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).