N,N'-bis(2-methyl-2-nitropropyl)octadecane-1,18-diamine

C26H54N4O4 — CID 19801210

IUPACN,N'-bis(2-methyl-2-nitropropyl)octadecane-1,18-diamine
SMILESCC(C)(CNCCCCCCCCCCCCCCCCCCNCC(C)(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C26H54N4O4/c1-25(2,29(31)32)23-27-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-28-24-26(3,4)30(33)34/h27-28H,5-24H2,1-4H3
InChIKeyXNKHNNPGYKORFL-UHFFFAOYSA-N
MW486.74 g/mol
LogP6.52
Rot. Bonds25

About N,N'-bis(2-methyl-2-nitropropyl)octadecane-1,18-diamine

N,N'-bis(2-methyl-2-nitropropyl)octadecane-1,18-diamine (PubChem CID 19801210) has the molecular formula C26H54N4O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is N,N'-bis(2-methyl-2-nitropropyl)octadecane-1,18-diamine.

Molecular Properties

Compound NameN,N'-bis(2-methyl-2-nitropropyl)octadecane-1,18-diamine
PubChem CID19801210
Molecular FormulaC26H54N4O4
Molecular Weight486.74 g/mol
Exact Mass486.41
IUPAC NameN,N'-bis(2-methyl-2-nitropropyl)octadecane-1,18-diamine
SMILESCC(C)(CNCCCCCCCCCCCCCCCCCCNCC(C)(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C26H54N4O4/c1-25(2,29(31)32)23-27-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-28-24-26(3,4)30(33)34/h27-28H,5-24H2,1-4H3
InChIKeyXNKHNNPGYKORFL-UHFFFAOYSA-N
XLogP6.52
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 56.52
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(2-methyl-2-nitropropyl)butane-1,4-diamine
CID 14496456
N-(2-nitropropyl)octan-1-amine
CID 14496460
N,N'-bis(2-nitropropyl)hexane-1,6-diamine
CID 14496466
N',N'-bis(2-methyl-2-nitropropyl)pentane-1,5-diamine
CID 17767327
N',N'-bis(2-methyl-2-nitropropyl)heptane-1,7-diamine
CID 17767329
N',N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine
CID 17767336
N~1~,N~4~-Bis(2-methyl-2-nitropropyl)cyclohexane-1,4-diamine
CID 18954866
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)heptane-1,7-diamine
CID 19838348

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-methyl-2-nitropropyl)octadecane-1,18-diamine?
The IUPAC name of N,N'-bis(2-methyl-2-nitropropyl)octadecane-1,18-diamine (CID 19801210) is N,N'-bis(2-methyl-2-nitropropyl)octadecane-1,18-diamine.
What is the SMILES notation for N,N'-bis(2-methyl-2-nitropropyl)octadecane-1,18-diamine?
The canonical SMILES for N,N'-bis(2-methyl-2-nitropropyl)octadecane-1,18-diamine is CC(C)(CNCCCCCCCCCCCCCCCCCCNCC(C)(C)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N,N'-bis(2-methyl-2-nitropropyl)octadecane-1,18-diamine?
The InChIKey is XNKHNNPGYKORFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54N4O4/c1-25(2,29(31)32)23-27-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-28-24-26(3,4)30(33)34/h27-28H,5-24H2,1-4H3.
What are the key properties of N,N'-bis(2-methyl-2-nitropropyl)octadecane-1,18-diamine?
N,N'-bis(2-methyl-2-nitropropyl)octadecane-1,18-diamine has a molecular weight of 486.74 g/mol, XLogP of 6.52, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-methyl-2-nitropropyl)octadecane-1,18-diamine is sourced from PubChem (CID 19801210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).