N,N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine

C17H36N4O4 — CID 19838348

IUPACN,N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine
SMILESCC(C)(CCNCCCCCCCNCCC(C)(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C17H36N4O4/c1-16(2,20(22)23)10-14-18-12-8-6-5-7-9-13-19-15-11-17(3,4)21(24)25/h18-19H,5-15H2,1-4H3
InChIKeyINPVWVPGHMOGIH-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.01
Rot. Bonds16

About N,N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine

N,N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine (PubChem CID 19838348) has the molecular formula C17H36N4O4 and a molecular weight of 360.50 g/mol. Its IUPAC name is N,N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine.

Molecular Properties

Compound NameN,N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine
PubChem CID19838348
Molecular FormulaC17H36N4O4
Molecular Weight360.50 g/mol
Exact Mass360.27
IUPAC NameN,N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine
SMILESCC(C)(CCNCCCCCCCNCCC(C)(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C17H36N4O4/c1-16(2,20(22)23)10-14-18-12-8-6-5-7-9-13-19-15-11-17(3,4)21(24)25/h18-19H,5-15H2,1-4H3
InChIKeyINPVWVPGHMOGIH-UHFFFAOYSA-N
XLogP3.01
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.01
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

1,6-Hexanediamine, N1,N6-bis(2-methyl-2-nitropropyl)-
CID 86314
N~1~,N~12~-Bis(2-methyl-2-nitropropyl)dodecane-1,12-diamine
CID 21951127
N',N'-bis(3-methyl-3-nitrobutyl)hexane-1,6-diamine
CID 17767326
N',N'-bis(2-methyl-2-nitropropyl)heptane-1,7-diamine
CID 17767329
N',N'-bis(3-methyl-3-nitrobutyl)pentane-1,5-diamine
CID 17767335
N',N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine
CID 17767336
N,N'-bis(2-methyl-2-nitropropyl)octadecane-1,18-diamine
CID 19801210
N,N'-bis(3-methyl-3-nitrobutyl)hexane-1,6-diamine
CID 19838345
N,N'-bis(2-methyl-2-nitropropyl)heptane-1,7-diamine
CID 19838347
N,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-diamine
CID 19838349
N,N'-bis(3-methyl-3-nitrobutyl)pentane-1,5-diamine
CID 19838351
N,N'-bis(3-methyl-3-nitrobutyl)butane-1,4-diamine
CID 19838357

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine?
The IUPAC name of N,N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine (CID 19838348) is N,N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine.
What is the SMILES notation for N,N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine?
The canonical SMILES for N,N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine is CC(C)(CCNCCCCCCCNCCC(C)(C)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N,N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine?
The InChIKey is INPVWVPGHMOGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O4/c1-16(2,20(22)23)10-14-18-12-8-6-5-7-9-13-19-15-11-17(3,4)21(24)25/h18-19H,5-15H2,1-4H3.
What are the key properties of N,N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine?
N,N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine has a molecular weight of 360.50 g/mol, XLogP of 3.01, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine is sourced from PubChem (CID 19838348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).