N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine

C31H67N3 — CID 161025353

IUPACN'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCN)CCCCCCCCN
InChIInChI=1S/C31H67N3/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-24-29-34(31-26-21-16-18-23-28-33)30-25-20-15-13-17-22-27-32/h2-33H2,1H3
InChIKeyTYXFGEBOHHJWAD-UHFFFAOYSA-N
MW481.90 g/mol
LogP8.98
Rot. Bonds30

About N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine

N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine (PubChem CID 161025353) has the molecular formula C31H67N3 and a molecular weight of 481.90 g/mol. Its IUPAC name is N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine.

Molecular Properties

Compound NameN'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine
PubChem CID161025353
Molecular FormulaC31H67N3
Molecular Weight481.90 g/mol
Exact Mass481.53
IUPAC NameN'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCN)CCCCCCCCN
InChIInChI=1S/C31H67N3/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-24-29-34(31-26-21-16-18-23-28-33)30-25-20-15-13-17-22-27-32/h2-33H2,1H3
InChIKeyTYXFGEBOHHJWAD-UHFFFAOYSA-N
XLogP8.98
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.90
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine
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N',N'-diheptylpropane-1,3-diamine
CID 22251174
N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine
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CID 162265791
N'-(2-aminoethyl)-N'-hexylethane-1,2-diamine
CID 62923108
N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine
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N-heptadecyl-N-heptylheptadecan-1-amine
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CID 139722952

Frequently Asked Questions

What is the IUPAC name of N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine?
The IUPAC name of N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine (CID 161025353) is N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine.
What is the SMILES notation for N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine?
The canonical SMILES for N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine is CCCCCCCCCCCCCCCCN(CCCCCCCN)CCCCCCCCN.
What is the InChIKey of N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine?
The InChIKey is TYXFGEBOHHJWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H67N3/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-24-29-34(31-26-21-16-18-23-28-33)30-25-20-15-13-17-22-27-32/h2-33H2,1H3.
What are the key properties of N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine?
N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine has a molecular weight of 481.90 g/mol, XLogP of 8.98, 30 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine is sourced from PubChem (CID 161025353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).