N,N'-bis(3-methyl-3-nitrobutyl)hexane-1,6-diamine

C16H34N4O4 — CID 19838345

IUPACN,N'-bis(3-methyl-3-nitrobutyl)hexane-1,6-diamine
SMILESCC(C)(CCNCCCCCCNCCC(C)(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C16H34N4O4/c1-15(2,19(21)22)9-13-17-11-7-5-6-8-12-18-14-10-16(3,4)20(23)24/h17-18H,5-14H2,1-4H3
InChIKeyYMQBIVAFWGMPPC-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.62
Rot. Bonds15

About N,N'-bis(3-methyl-3-nitrobutyl)hexane-1,6-diamine

N,N'-bis(3-methyl-3-nitrobutyl)hexane-1,6-diamine (PubChem CID 19838345) has the molecular formula C16H34N4O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is N,N'-bis(3-methyl-3-nitrobutyl)hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis(3-methyl-3-nitrobutyl)hexane-1,6-diamine
PubChem CID19838345
Molecular FormulaC16H34N4O4
Molecular Weight346.47 g/mol
Exact Mass346.26
IUPAC NameN,N'-bis(3-methyl-3-nitrobutyl)hexane-1,6-diamine
SMILESCC(C)(CCNCCCCCCNCCC(C)(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C16H34N4O4/c1-15(2,19(21)22)9-13-17-11-7-5-6-8-12-18-14-10-16(3,4)20(23)24/h17-18H,5-14H2,1-4H3
InChIKeyYMQBIVAFWGMPPC-UHFFFAOYSA-N
XLogP2.62
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.62
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(3-methyl-3-nitrobutyl)hexane-1,6-diamine?
The IUPAC name of N,N'-bis(3-methyl-3-nitrobutyl)hexane-1,6-diamine (CID 19838345) is N,N'-bis(3-methyl-3-nitrobutyl)hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis(3-methyl-3-nitrobutyl)hexane-1,6-diamine?
The canonical SMILES for N,N'-bis(3-methyl-3-nitrobutyl)hexane-1,6-diamine is CC(C)(CCNCCCCCCNCCC(C)(C)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N,N'-bis(3-methyl-3-nitrobutyl)hexane-1,6-diamine?
The InChIKey is YMQBIVAFWGMPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O4/c1-15(2,19(21)22)9-13-17-11-7-5-6-8-12-18-14-10-16(3,4)20(23)24/h17-18H,5-14H2,1-4H3.
What are the key properties of N,N'-bis(3-methyl-3-nitrobutyl)hexane-1,6-diamine?
N,N'-bis(3-methyl-3-nitrobutyl)hexane-1,6-diamine has a molecular weight of 346.47 g/mol, XLogP of 2.62, 15 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)hexane-1,6-diamine is sourced from PubChem (CID 19838345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).