N',N'-bis[1-(methylamino)propyl]octane-1,8-diamine;tetrahydrochloride

C16H42Cl4N4 — CID 19030158

IUPACN',N'-bis[1-(methylamino)propyl]octane-1,8-diamine;tetrahydrochloride
SMILESCCC(NC)N(CCCCCCCCN)C(CC)NC.Cl.Cl.Cl.Cl
InChIInChI=1S/C16H38N4.4ClH/c1-5-15(18-3)20(16(6-2)19-4)14-12-10-8-7-9-11-13-17;;;;/h15-16,18-19H,5-14,17H2,1-4H3;4*1H
InChIKeyKKZBJOGFBCZDLI-UHFFFAOYSA-N
MW432.35 g/mol
LogP4.19
Rot. Bonds14

About N',N'-bis[1-(methylamino)propyl]octane-1,8-diamine;tetrahydrochloride

N',N'-bis[1-(methylamino)propyl]octane-1,8-diamine;tetrahydrochloride (PubChem CID 19030158) has the molecular formula C16H42Cl4N4 and a molecular weight of 432.35 g/mol. Its IUPAC name is N',N'-bis[1-(methylamino)propyl]octane-1,8-diamine;tetrahydrochloride.

Molecular Properties

Compound NameN',N'-bis[1-(methylamino)propyl]octane-1,8-diamine;tetrahydrochloride
PubChem CID19030158
Molecular FormulaC16H42Cl4N4
Molecular Weight432.35 g/mol
Exact Mass430.22
IUPAC NameN',N'-bis[1-(methylamino)propyl]octane-1,8-diamine;tetrahydrochloride
SMILESCCC(NC)N(CCCCCCCCN)C(CC)NC.Cl.Cl.Cl.Cl
InChIInChI=1S/C16H38N4.4ClH/c1-5-15(18-3)20(16(6-2)19-4)14-12-10-8-7-9-11-13-17;;;;/h15-16,18-19H,5-14,17H2,1-4H3;4*1H
InChIKeyKKZBJOGFBCZDLI-UHFFFAOYSA-N
XLogP4.19
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N',N'-bis(1-aminopropyl)butane-1,4-diamine
CID 87162355
N',N'-di(propan-2-yl)butane-1,4-diamine
CID 15365351
1-[5-aminopentyl(1-hydroxyethyl)amino]ethanol
CID 87634485
1-[12-aminododecyl(1-hydroxyethyl)amino]ethanol
CID 54281081
N',N'-bis(1-aminoethyl)butane-1,4-diamine
CID 87162655
1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol
CID 57194430
1-N,1-N'-bis(3-aminopropyl)-1-N'-dodecylpropane-1,1-diamine
CID 141297080
1-N,1-N'-bis(3-aminopropyl)-1-N'-octylpropane-1,1-diamine
CID 141457233
N'-(2-aminoethyl)-N'-methylpentane-1,5-diamine
CID 57004343
N',N'-diethylnonane-1,9-diamine
CID 22055140
N'-butan-2-yl-N'-propan-2-ylpropane-1,3-diamine
CID 43137443
N',N'-dimethylicosane-1,20-diamine
CID 54351766

Frequently Asked Questions

What is the IUPAC name of N',N'-bis[1-(methylamino)propyl]octane-1,8-diamine;tetrahydrochloride?
The IUPAC name of N',N'-bis[1-(methylamino)propyl]octane-1,8-diamine;tetrahydrochloride (CID 19030158) is N',N'-bis[1-(methylamino)propyl]octane-1,8-diamine;tetrahydrochloride.
What is the SMILES notation for N',N'-bis[1-(methylamino)propyl]octane-1,8-diamine;tetrahydrochloride?
The canonical SMILES for N',N'-bis[1-(methylamino)propyl]octane-1,8-diamine;tetrahydrochloride is CCC(NC)N(CCCCCCCCN)C(CC)NC.Cl.Cl.Cl.Cl.
What is the InChIKey of N',N'-bis[1-(methylamino)propyl]octane-1,8-diamine;tetrahydrochloride?
The InChIKey is KKZBJOGFBCZDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H38N4.4ClH/c1-5-15(18-3)20(16(6-2)19-4)14-12-10-8-7-9-11-13-17;;;;/h15-16,18-19H,5-14,17H2,1-4H3;4*1H.
What are the key properties of N',N'-bis[1-(methylamino)propyl]octane-1,8-diamine;tetrahydrochloride?
N',N'-bis[1-(methylamino)propyl]octane-1,8-diamine;tetrahydrochloride has a molecular weight of 432.35 g/mol, XLogP of 4.19, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis[1-(methylamino)propyl]octane-1,8-diamine;tetrahydrochloride is sourced from PubChem (CID 19030158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).