9-nonylheptacosane-1,10-diamine;dihydrofluoride

C36H78F2N2 — CID 174769166

IUPAC9-nonylheptacosane-1,10-diamine;dihydrofluoride
SMILESCCCCCCCCCCCCCCCCCC(N)C(CCCCCCCCC)CCCCCCCCN.F.F
InChIInChI=1S/C36H76N2.2FH/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-36(38)35(31-27-23-19-10-8-6-4-2)32-28-24-21-22-26-30-34-37;;/h35-36H,3-34,37-38H2,1-2H3;2*1H
InChIKeyWKBGVBVNWGWFCF-UHFFFAOYSA-N
MW577.03 g/mol
LogP12.33
Rot. Bonds33

About 9-nonylheptacosane-1,10-diamine;dihydrofluoride

9-nonylheptacosane-1,10-diamine;dihydrofluoride (PubChem CID 174769166) has the molecular formula C36H78F2N2 and a molecular weight of 577.03 g/mol. Its IUPAC name is 9-nonylheptacosane-1,10-diamine;dihydrofluoride.

Molecular Properties

Compound Name9-nonylheptacosane-1,10-diamine;dihydrofluoride
PubChem CID174769166
Molecular FormulaC36H78F2N2
Molecular Weight577.03 g/mol
Exact Mass576.61
IUPAC Name9-nonylheptacosane-1,10-diamine;dihydrofluoride
SMILESCCCCCCCCCCCCCCCCCC(N)C(CCCCCCCCC)CCCCCCCCN.F.F
InChIInChI=1S/C36H76N2.2FH/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-36(38)35(31-27-23-19-10-8-6-4-2)32-28-24-21-22-26-30-34-37;;/h35-36H,3-34,37-38H2,1-2H3;2*1H
InChIKeyWKBGVBVNWGWFCF-UHFFFAOYSA-N
XLogP12.33
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.03
LogP ≤ 512.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,10-dioctylhenicosan-1-amine
CID 123803716
13-ethylhexadecane-1,12-diamine
CID 151701600
3-(1,3-diaminopropyl)icosan-1-ol;dihydrofluoride
CID 88511699
undecane-1,6-diamine
CID 18419788
octadecane-1,5-diamine
CID 154229011
nonadecane-1,13-diamine
CID 102135569
5-ethyltetradecan-6-amine
CID 115835159
heptane-1,1-diamine;octane-1,8-diamine
CID 87723894
10,18-diaminooctadecan-9-ol
CID 19842914
hexadecane-6,7-diamine
CID 57245820
tritriacontane-16,17-diamine
CID 57106039
hexatriacontane-18,19-diamine
CID 57054547

Frequently Asked Questions

What is the IUPAC name of 9-nonylheptacosane-1,10-diamine;dihydrofluoride?
The IUPAC name of 9-nonylheptacosane-1,10-diamine;dihydrofluoride (CID 174769166) is 9-nonylheptacosane-1,10-diamine;dihydrofluoride.
What is the SMILES notation for 9-nonylheptacosane-1,10-diamine;dihydrofluoride?
The canonical SMILES for 9-nonylheptacosane-1,10-diamine;dihydrofluoride is CCCCCCCCCCCCCCCCCC(N)C(CCCCCCCCC)CCCCCCCCN.F.F.
What is the InChIKey of 9-nonylheptacosane-1,10-diamine;dihydrofluoride?
The InChIKey is WKBGVBVNWGWFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H76N2.2FH/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-36(38)35(31-27-23-19-10-8-6-4-2)32-28-24-21-22-26-30-34-37;;/h35-36H,3-34,37-38H2,1-2H3;2*1H.
What are the key properties of 9-nonylheptacosane-1,10-diamine;dihydrofluoride?
9-nonylheptacosane-1,10-diamine;dihydrofluoride has a molecular weight of 577.03 g/mol, XLogP of 12.33, 33 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nonylheptacosane-1,10-diamine;dihydrofluoride is sourced from PubChem (CID 174769166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).