N-[9-(4-butyldeca-1,2-dien-3-yloxy)nonyl]-N-(12-butyl-11-methylideneoctadecyl)hydroxylamine

C46H89NO2 — CID 167209629

IUPACN-[9-(4-butyldeca-1,2-dien-3-yloxy)nonyl]-N-(12-butyl-11-methylideneoctadecyl)hydroxylamine
SMILESC=C=C(OCCCCCCCCCN(O)CCCCCCCCCCC(=C)C(CCCC)CCCCCC)C(CCCC)CCCCCC
InChIInChI=1S/C46H89NO2/c1-7-12-16-30-38-44(36-14-9-3)43(6)35-29-25-21-18-19-22-26-32-40-47(48)41-33-27-23-20-24-28-34-42-49-46(11-5)45(37-15-10-4)39-31-17-13-8-2/h44-45,48H,5-10,12-42H2,1-4H3
InChIKeyNLSHXEZKTKRITM-UHFFFAOYSA-N
MW688.22 g/mol
LogP15.71
Rot. Bonds40

About N-[9-(4-butyldeca-1,2-dien-3-yloxy)nonyl]-N-(12-butyl-11-methylideneoctadecyl)hydroxylamine

N-[9-(4-butyldeca-1,2-dien-3-yloxy)nonyl]-N-(12-butyl-11-methylideneoctadecyl)hydroxylamine (PubChem CID 167209629) has the molecular formula C46H89NO2 and a molecular weight of 688.22 g/mol. Its IUPAC name is N-[9-(4-butyldeca-1,2-dien-3-yloxy)nonyl]-N-(12-butyl-11-methylideneoctadecyl)hydroxylamine.

Molecular Properties

Compound NameN-[9-(4-butyldeca-1,2-dien-3-yloxy)nonyl]-N-(12-butyl-11-methylideneoctadecyl)hydroxylamine
PubChem CID167209629
Molecular FormulaC46H89NO2
Molecular Weight688.22 g/mol
Exact Mass687.69
IUPAC NameN-[9-(4-butyldeca-1,2-dien-3-yloxy)nonyl]-N-(12-butyl-11-methylideneoctadecyl)hydroxylamine
SMILESC=C=C(OCCCCCCCCCN(O)CCCCCCCCCCC(=C)C(CCCC)CCCCCC)C(CCCC)CCCCCC
InChIInChI=1S/C46H89NO2/c1-7-12-16-30-38-44(36-14-9-3)43(6)35-29-25-21-18-19-22-26-32-40-47(48)41-33-27-23-20-24-28-34-42-49-46(11-5)45(37-15-10-4)39-31-17-13-8-2/h44-45,48H,5-10,12-42H2,1-4H3
InChIKeyNLSHXEZKTKRITM-UHFFFAOYSA-N
XLogP15.71
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.22
LogP ≤ 515.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(7,31-dibutyl-8,30-dimethylideneheptatriacontan-19-yl)-1,2,2-trimethylhydrazine
CID 155248787
ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate
CID 176680676
N-decyl-N-dodecylhydroxylamine
CID 151707485
N,N-di(heptadecyl)hydroxylamine
CID 71426964
octyl 2-butyldocosanoate
CID 174740469
[(E)-9-[(12-butyl-11-methylideneoctadecyl)-(4-hydroxybutyl)amino]non-1-enyl] 2-butyloctanoate
CID 178131450
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
1-oct-1-en-2-yloxydodecane
CID 58247133
hexadecyl 2-hexylicosanoate
CID 87088758
tetradecyl 2-butylhexanoate
CID 91318887
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740

Frequently Asked Questions

What is the IUPAC name of N-[9-(4-butyldeca-1,2-dien-3-yloxy)nonyl]-N-(12-butyl-11-methylideneoctadecyl)hydroxylamine?
The IUPAC name of N-[9-(4-butyldeca-1,2-dien-3-yloxy)nonyl]-N-(12-butyl-11-methylideneoctadecyl)hydroxylamine (CID 167209629) is N-[9-(4-butyldeca-1,2-dien-3-yloxy)nonyl]-N-(12-butyl-11-methylideneoctadecyl)hydroxylamine.
What is the SMILES notation for N-[9-(4-butyldeca-1,2-dien-3-yloxy)nonyl]-N-(12-butyl-11-methylideneoctadecyl)hydroxylamine?
The canonical SMILES for N-[9-(4-butyldeca-1,2-dien-3-yloxy)nonyl]-N-(12-butyl-11-methylideneoctadecyl)hydroxylamine is C=C=C(OCCCCCCCCCN(O)CCCCCCCCCCC(=C)C(CCCC)CCCCCC)C(CCCC)CCCCCC.
What is the InChIKey of N-[9-(4-butyldeca-1,2-dien-3-yloxy)nonyl]-N-(12-butyl-11-methylideneoctadecyl)hydroxylamine?
The InChIKey is NLSHXEZKTKRITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H89NO2/c1-7-12-16-30-38-44(36-14-9-3)43(6)35-29-25-21-18-19-22-26-32-40-47(48)41-33-27-23-20-24-28-34-42-49-46(11-5)45(37-15-10-4)39-31-17-13-8-2/h44-45,48H,5-10,12-42H2,1-4H3.
What are the key properties of N-[9-(4-butyldeca-1,2-dien-3-yloxy)nonyl]-N-(12-butyl-11-methylideneoctadecyl)hydroxylamine?
N-[9-(4-butyldeca-1,2-dien-3-yloxy)nonyl]-N-(12-butyl-11-methylideneoctadecyl)hydroxylamine has a molecular weight of 688.22 g/mol, XLogP of 15.71, 40 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(4-butyldeca-1,2-dien-3-yloxy)nonyl]-N-(12-butyl-11-methylideneoctadecyl)hydroxylamine is sourced from PubChem (CID 167209629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).