N,N'-bis(2-nitropropan-2-yl)hexane-1,6-diamine

C12H26N4O4 — CID 87480667

IUPACN,N'-bis(2-nitropropan-2-yl)hexane-1,6-diamine
SMILESCC(C)(NCCCCCCNC(C)(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H26N4O4/c1-11(2,15(17)18)13-9-7-5-6-8-10-14-12(3,4)16(19)20/h13-14H,5-10H2,1-4H3
InChIKeyIOSSRAIRGQLXHT-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.75
Rot. Bonds11

About N,N'-bis(2-nitropropan-2-yl)hexane-1,6-diamine

N,N'-bis(2-nitropropan-2-yl)hexane-1,6-diamine (PubChem CID 87480667) has the molecular formula C12H26N4O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is N,N'-bis(2-nitropropan-2-yl)hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis(2-nitropropan-2-yl)hexane-1,6-diamine
PubChem CID87480667
Molecular FormulaC12H26N4O4
Molecular Weight290.36 g/mol
Exact Mass290.20
IUPAC NameN,N'-bis(2-nitropropan-2-yl)hexane-1,6-diamine
SMILESCC(C)(NCCCCCCNC(C)(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H26N4O4/c1-11(2,15(17)18)13-9-7-5-6-8-10-14-12(3,4)16(19)20/h13-14H,5-10H2,1-4H3
InChIKeyIOSSRAIRGQLXHT-UHFFFAOYSA-N
XLogP1.75
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-nitropropan-2-yl)hexane-1,6-diamine?
The IUPAC name of N,N'-bis(2-nitropropan-2-yl)hexane-1,6-diamine (CID 87480667) is N,N'-bis(2-nitropropan-2-yl)hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis(2-nitropropan-2-yl)hexane-1,6-diamine?
The canonical SMILES for N,N'-bis(2-nitropropan-2-yl)hexane-1,6-diamine is CC(C)(NCCCCCCNC(C)(C)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N,N'-bis(2-nitropropan-2-yl)hexane-1,6-diamine?
The InChIKey is IOSSRAIRGQLXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O4/c1-11(2,15(17)18)13-9-7-5-6-8-10-14-12(3,4)16(19)20/h13-14H,5-10H2,1-4H3.
What are the key properties of N,N'-bis(2-nitropropan-2-yl)hexane-1,6-diamine?
N,N'-bis(2-nitropropan-2-yl)hexane-1,6-diamine has a molecular weight of 290.36 g/mol, XLogP of 1.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-nitropropan-2-yl)hexane-1,6-diamine is sourced from PubChem (CID 87480667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).