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

C20H42N4O4 — CID 139685395

IUPACN,N'-bis(2-nitroheptyl)hexane-1,6-diamine
SMILESCCCCCC(CNCCCCCCNCC(CCCCC)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C20H42N4O4/c1-3-5-9-13-19(23(25)26)17-21-15-11-7-8-12-16-22-18-20(24(27)28)14-10-6-4-2/h19-22H,3-18H2,1-2H3
InChIKeyYDTGXSMJEYRJNU-UHFFFAOYSA-N
MW402.58 g/mol
LogP4.18
Rot. Bonds21

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

N,N'-bis(2-nitroheptyl)hexane-1,6-diamine (PubChem CID 139685395) has the molecular formula C20H42N4O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is N,N'-bis(2-nitroheptyl)hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis(2-nitroheptyl)hexane-1,6-diamine
PubChem CID139685395
Molecular FormulaC20H42N4O4
Molecular Weight402.58 g/mol
Exact Mass402.32
IUPAC NameN,N'-bis(2-nitroheptyl)hexane-1,6-diamine
SMILESCCCCCC(CNCCCCCCNCC(CCCCC)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C20H42N4O4/c1-3-5-9-13-19(23(25)26)17-21-15-11-7-8-12-16-22-18-20(24(27)28)14-10-6-4-2/h19-22H,3-18H2,1-2H3
InChIKeyYDTGXSMJEYRJNU-UHFFFAOYSA-N
XLogP4.18
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.18
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

7-nitrohexadecane
CID 87201115
6-nitrododecane
CID 11095997
9-nitrooctadecane
CID 87201118
5-nitrononadecane
CID 167528506
2-nitrohexadecan-1-ol
CID 87201077
9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane
CID 87201342
2,4-dinitropentadecane
CID 163361803
1-nitroheptane;5-nitrononane;6-nitroundecane
CID 87201345
1-[6-(2-hydroxytetradecylamino)hexylamino]tetradecan-2-ol
CID 21332395
1-(hexadecylamino)undecan-2-ol
CID 50915787
1-[7-(2-hydroxyheptylamino)heptylamino]heptan-2-ol
CID 21332422
1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol;dihydrobromide
CID 21332373

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-nitroheptyl)hexane-1,6-diamine?
The IUPAC name of N,N'-bis(2-nitroheptyl)hexane-1,6-diamine (CID 139685395) is N,N'-bis(2-nitroheptyl)hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis(2-nitroheptyl)hexane-1,6-diamine?
The canonical SMILES for N,N'-bis(2-nitroheptyl)hexane-1,6-diamine is CCCCCC(CNCCCCCCNCC(CCCCC)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N,N'-bis(2-nitroheptyl)hexane-1,6-diamine?
The InChIKey is YDTGXSMJEYRJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N4O4/c1-3-5-9-13-19(23(25)26)17-21-15-11-7-8-12-16-22-18-20(24(27)28)14-10-6-4-2/h19-22H,3-18H2,1-2H3.
What are the key properties of N,N'-bis(2-nitroheptyl)hexane-1,6-diamine?
N,N'-bis(2-nitroheptyl)hexane-1,6-diamine has a molecular weight of 402.58 g/mol, XLogP of 4.18, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-nitroheptyl)hexane-1,6-diamine is sourced from PubChem (CID 139685395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).