N'-(8-heptadecan-9-yloxynon-8-enyl)-N-methyl-N'-(8-nonoxynon-8-enyl)propane-1,3-diamine

C48H96N2O2 — CID 167036822

IUPACN'-(8-heptadecan-9-yloxynon-8-enyl)-N-methyl-N'-(8-nonoxynon-8-enyl)propane-1,3-diamine
SMILESC=C(CCCCCCCN(CCCCCCCC(=C)OC(CCCCCCCC)CCCCCCCC)CCCNC)OCCCCCCCCC
InChIInChI=1S/C48H96N2O2/c1-7-10-13-16-19-28-35-45-51-46(4)37-29-22-20-26-33-42-50(44-36-41-49-6)43-34-27-21-23-30-38-47(5)52-48(39-31-24-17-14-11-8-2)40-32-25-18-15-12-9-3/h48-49H,4-5,7-45H2,1-3,6H3
InChIKeyCIHSAZXEHCRAON-UHFFFAOYSA-N
MW733.31 g/mol
LogP15.26
Rot. Bonds45

About N'-(8-heptadecan-9-yloxynon-8-enyl)-N-methyl-N'-(8-nonoxynon-8-enyl)propane-1,3-diamine

N'-(8-heptadecan-9-yloxynon-8-enyl)-N-methyl-N'-(8-nonoxynon-8-enyl)propane-1,3-diamine (PubChem CID 167036822) has the molecular formula C48H96N2O2 and a molecular weight of 733.31 g/mol. Its IUPAC name is N'-(8-heptadecan-9-yloxynon-8-enyl)-N-methyl-N'-(8-nonoxynon-8-enyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(8-heptadecan-9-yloxynon-8-enyl)-N-methyl-N'-(8-nonoxynon-8-enyl)propane-1,3-diamine
PubChem CID167036822
Molecular FormulaC48H96N2O2
Molecular Weight733.31 g/mol
Exact Mass732.75
IUPAC NameN'-(8-heptadecan-9-yloxynon-8-enyl)-N-methyl-N'-(8-nonoxynon-8-enyl)propane-1,3-diamine
SMILESC=C(CCCCCCCN(CCCCCCCC(=C)OC(CCCCCCCC)CCCCCCCC)CCCNC)OCCCCCCCCC
InChIInChI=1S/C48H96N2O2/c1-7-10-13-16-19-28-35-45-51-46(4)37-29-22-20-26-33-42-50(44-36-41-49-6)43-34-27-21-23-30-38-47(5)52-48(39-31-24-17-14-11-8-2)40-32-25-18-15-12-9-3/h48-49H,4-5,7-45H2,1-3,6H3
InChIKeyCIHSAZXEHCRAON-UHFFFAOYSA-N
XLogP15.26
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.31
LogP ≤ 515.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(8-heptadecan-9-yloxynon-8-enyl)-N-methyl-N'-(8-nonoxynon-8-enyl)propane-1,3-diamine?
The IUPAC name of N'-(8-heptadecan-9-yloxynon-8-enyl)-N-methyl-N'-(8-nonoxynon-8-enyl)propane-1,3-diamine (CID 167036822) is N'-(8-heptadecan-9-yloxynon-8-enyl)-N-methyl-N'-(8-nonoxynon-8-enyl)propane-1,3-diamine.
What is the SMILES notation for N'-(8-heptadecan-9-yloxynon-8-enyl)-N-methyl-N'-(8-nonoxynon-8-enyl)propane-1,3-diamine?
The canonical SMILES for N'-(8-heptadecan-9-yloxynon-8-enyl)-N-methyl-N'-(8-nonoxynon-8-enyl)propane-1,3-diamine is C=C(CCCCCCCN(CCCCCCCC(=C)OC(CCCCCCCC)CCCCCCCC)CCCNC)OCCCCCCCCC.
What is the InChIKey of N'-(8-heptadecan-9-yloxynon-8-enyl)-N-methyl-N'-(8-nonoxynon-8-enyl)propane-1,3-diamine?
The InChIKey is CIHSAZXEHCRAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H96N2O2/c1-7-10-13-16-19-28-35-45-51-46(4)37-29-22-20-26-33-42-50(44-36-41-49-6)43-34-27-21-23-30-38-47(5)52-48(39-31-24-17-14-11-8-2)40-32-25-18-15-12-9-3/h48-49H,4-5,7-45H2,1-3,6H3.
What are the key properties of N'-(8-heptadecan-9-yloxynon-8-enyl)-N-methyl-N'-(8-nonoxynon-8-enyl)propane-1,3-diamine?
N'-(8-heptadecan-9-yloxynon-8-enyl)-N-methyl-N'-(8-nonoxynon-8-enyl)propane-1,3-diamine has a molecular weight of 733.31 g/mol, XLogP of 15.26, 45 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(8-heptadecan-9-yloxynon-8-enyl)-N-methyl-N'-(8-nonoxynon-8-enyl)propane-1,3-diamine is sourced from PubChem (CID 167036822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).