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

C12H26N4O4 — CID 14496466

IUPACN,N'-bis(2-nitropropyl)hexane-1,6-diamine
SMILESCC(CNCCCCCCNCC(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H26N4O4/c1-11(15(17)18)9-13-7-5-3-4-6-8-14-10-12(2)16(19)20/h11-14H,3-10H2,1-2H3
InChIKeyBUUMFDUNUSYCCW-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.06
Rot. Bonds13

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

N,N'-bis(2-nitropropyl)hexane-1,6-diamine (PubChem CID 14496466) has the molecular formula C12H26N4O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is N,N'-bis(2-nitropropyl)hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis(2-nitropropyl)hexane-1,6-diamine
PubChem CID14496466
Molecular FormulaC12H26N4O4
Molecular Weight290.36 g/mol
Exact Mass290.20
IUPAC NameN,N'-bis(2-nitropropyl)hexane-1,6-diamine
SMILESCC(CNCCCCCCNCC(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H26N4O4/c1-11(15(17)18)9-13-7-5-3-4-6-8-14-10-12(2)16(19)20/h11-14H,3-10H2,1-2H3
InChIKeyBUUMFDUNUSYCCW-UHFFFAOYSA-N
XLogP1.06
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-nitropropyl)hexane-1,6-diamine?
The IUPAC name of N,N'-bis(2-nitropropyl)hexane-1,6-diamine (CID 14496466) is N,N'-bis(2-nitropropyl)hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis(2-nitropropyl)hexane-1,6-diamine?
The canonical SMILES for N,N'-bis(2-nitropropyl)hexane-1,6-diamine is CC(CNCCCCCCNCC(C)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N,N'-bis(2-nitropropyl)hexane-1,6-diamine?
The InChIKey is BUUMFDUNUSYCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O4/c1-11(15(17)18)9-13-7-5-3-4-6-8-14-10-12(2)16(19)20/h11-14H,3-10H2,1-2H3.
What are the key properties of N,N'-bis(2-nitropropyl)hexane-1,6-diamine?
N,N'-bis(2-nitropropyl)hexane-1,6-diamine has a molecular weight of 290.36 g/mol, XLogP of 1.06, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-nitropropyl)hexane-1,6-diamine is sourced from PubChem (CID 14496466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).