N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine

C38H80N2 — CID 170756701

IUPACN'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine
SMILESCCCCCCCCCCCN(CCCN)CCCCCCCC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C38H80N2/c1-4-7-10-13-16-17-18-23-28-35-40(37-30-34-39)36-29-24-19-22-27-33-38(31-25-20-14-11-8-5-2)32-26-21-15-12-9-6-3/h38H,4-37,39H2,1-3H3
InChIKeyDGZYBSFHXBULIE-UHFFFAOYSA-N
MW565.07 g/mol
LogP12.63
Rot. Bonds35

About N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine

N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine (PubChem CID 170756701) has the molecular formula C38H80N2 and a molecular weight of 565.07 g/mol. Its IUPAC name is N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine
PubChem CID170756701
Molecular FormulaC38H80N2
Molecular Weight565.07 g/mol
Exact Mass564.63
IUPAC NameN'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine
SMILESCCCCCCCCCCCN(CCCN)CCCCCCCC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C38H80N2/c1-4-7-10-13-16-17-18-23-28-35-40(37-30-34-39)36-29-24-19-22-27-33-38(31-25-20-14-11-8-5-2)32-26-21-15-12-9-6-3/h38H,4-37,39H2,1-3H3
InChIKeyDGZYBSFHXBULIE-UHFFFAOYSA-N
XLogP12.63
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.07
LogP ≤ 512.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine
CID 162265791
N',N'-di(nonyl)pentane-1,5-diamine
CID 142498859
N',N'-dioctadecylhexane-1,6-diamine
CID 142629874
5-hexyldodecan-1-amine
CID 129015386
N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine
CID 161025353
4-hexylundecan-1-amine
CID 167174040
4-heptylundecan-1-amine
CID 146490531
N,N-didodecyldodecan-1-amine;dodecan-1-amine
CID 161417481
N-ethyl-N-heptadecyl-9-octylheptadecan-1-amine
CID 168924760

Frequently Asked Questions

What is the IUPAC name of N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine?
The IUPAC name of N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine (CID 170756701) is N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine.
What is the SMILES notation for N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine?
The canonical SMILES for N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine is CCCCCCCCCCCN(CCCN)CCCCCCCC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine?
The InChIKey is DGZYBSFHXBULIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H80N2/c1-4-7-10-13-16-17-18-23-28-35-40(37-30-34-39)36-29-24-19-22-27-33-38(31-25-20-14-11-8-5-2)32-26-21-15-12-9-6-3/h38H,4-37,39H2,1-3H3.
What are the key properties of N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine?
N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine has a molecular weight of 565.07 g/mol, XLogP of 12.63, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine is sourced from PubChem (CID 170756701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).