N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine

C50H110N6 — CID 162265791

IUPACN'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine
SMILESCCCCCCCCCCCCCCCCCCN(CCCN)CCCN(CCCC)CCCN.CCCCCCCCCCCCN(CCCC)CCCN
InChIInChI=1S/C31H68N4.C19H42N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-35(29-22-25-33)31-23-30-34(26-6-4-2)28-21-24-32;1-3-5-7-8-9-10-11-12-13-14-18-21(17-6-4-2)19-15-16-20/h3-33H2,1-2H3;3-20H2,1-2H3
InChIKeyZZWPISSXIWGVFC-UHFFFAOYSA-N
MW795.47 g/mol
LogP13.10
Rot. Bonds47

About N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine

N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine (PubChem CID 162265791) has the molecular formula C50H110N6 and a molecular weight of 795.47 g/mol. Its IUPAC name is N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine
PubChem CID162265791
Molecular FormulaC50H110N6
Molecular Weight795.47 g/mol
Exact Mass794.88
IUPAC NameN'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine
SMILESCCCCCCCCCCCCCCCCCCN(CCCN)CCCN(CCCC)CCCN.CCCCCCCCCCCCN(CCCC)CCCN
InChIInChI=1S/C31H68N4.C19H42N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-35(29-22-25-33)31-23-30-34(26-6-4-2)28-21-24-32;1-3-5-7-8-9-10-11-12-13-14-18-21(17-6-4-2)19-15-16-20/h3-33H2,1-2H3;3-20H2,1-2H3
InChIKeyZZWPISSXIWGVFC-UHFFFAOYSA-N
XLogP13.10
TPSA87.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.47
LogP ≤ 513.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N',N'-diheptylpropane-1,3-diamine
CID 22251174
N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine
CID 159685890
N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine
CID 10955355
N',N'-di(nonyl)pentane-1,5-diamine
CID 142498859
N',N'-dioctadecylhexane-1,6-diamine
CID 142629874
N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine
CID 161025353
N,N-didodecyldodecan-1-amine;dodecan-1-amine
CID 161417481
N',N'-dibutylpropane-1,3-diamine;ethane
CID 170746351
N'-(2-aminoethyl)-N'-hexylethane-1,2-diamine
CID 62923108
N-butyl-N-dodecyldodecan-1-amine;ethane
CID 177188855
N-butyl-N-undecyldodecan-1-amine
CID 168880724
N,N-dibutylpentadecan-1-amine
CID 4175227

Frequently Asked Questions

What is the IUPAC name of N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine?
The IUPAC name of N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine (CID 162265791) is N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine.
What is the SMILES notation for N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine?
The canonical SMILES for N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine is CCCCCCCCCCCCCCCCCCN(CCCN)CCCN(CCCC)CCCN.CCCCCCCCCCCCN(CCCC)CCCN.
What is the InChIKey of N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine?
The InChIKey is ZZWPISSXIWGVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H68N4.C19H42N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-35(29-22-25-33)31-23-30-34(26-6-4-2)28-21-24-32;1-3-5-7-8-9-10-11-12-13-14-18-21(17-6-4-2)19-15-16-20/h3-33H2,1-2H3;3-20H2,1-2H3.
What are the key properties of N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine?
N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine has a molecular weight of 795.47 g/mol, XLogP of 13.10, 47 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine is sourced from PubChem (CID 162265791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).