N-(23-butyl-2-methyl-20-methylideneheptacos-1-en-11-yl)-N-[3-(methylamino)propyl]nonanamide;5-ethyl-3-methylundecane

C60H120N2O — CID 163255831

IUPACN-(23-butyl-2-methyl-20-methylideneheptacos-1-en-11-yl)-N-[3-(methylamino)propyl]nonanamide;5-ethyl-3-methylundecane
SMILESC=C(C)CCCCCCCCC(CCCCCCCCC(=C)CCC(CCCC)CCCC)N(CCCNC)C(=O)CCCCCCCC.CCCCCCC(CC)CC(C)CC
InChIInChI=1S/C46H90N2O.C14H30/c1-8-11-14-15-24-29-37-46(49)48(41-30-40-47-7)45(35-27-22-18-16-20-25-31-42(4)5)36-28-23-19-17-21-26-32-43(6)38-39-44(33-12-9-2)34-13-10-3;1-5-8-9-10-11-14(7-3)12-13(4)6-2/h44-45,47H,4,6,8-41H2,1-3,5,7H3;13-14H,5-12H2,1-4H3
InChIKeyXQQJZMQWRRWXOH-UHFFFAOYSA-N
MW885.63 g/mol
LogP20.11
Rot. Bonds48

About N-(23-butyl-2-methyl-20-methylideneheptacos-1-en-11-yl)-N-[3-(methylamino)propyl]nonanamide;5-ethyl-3-methylundecane

N-(23-butyl-2-methyl-20-methylideneheptacos-1-en-11-yl)-N-[3-(methylamino)propyl]nonanamide;5-ethyl-3-methylundecane (PubChem CID 163255831) has the molecular formula C60H120N2O and a molecular weight of 885.63 g/mol. Its IUPAC name is N-(23-butyl-2-methyl-20-methylideneheptacos-1-en-11-yl)-N-[3-(methylamino)propyl]nonanamide;5-ethyl-3-methylundecane.

Molecular Properties

Compound NameN-(23-butyl-2-methyl-20-methylideneheptacos-1-en-11-yl)-N-[3-(methylamino)propyl]nonanamide;5-ethyl-3-methylundecane
PubChem CID163255831
Molecular FormulaC60H120N2O
Molecular Weight885.63 g/mol
Exact Mass884.94
IUPAC NameN-(23-butyl-2-methyl-20-methylideneheptacos-1-en-11-yl)-N-[3-(methylamino)propyl]nonanamide;5-ethyl-3-methylundecane
SMILESC=C(C)CCCCCCCCC(CCCCCCCCC(=C)CCC(CCCC)CCCC)N(CCCNC)C(=O)CCCCCCCC.CCCCCCC(CC)CC(C)CC
InChIInChI=1S/C46H90N2O.C14H30/c1-8-11-14-15-24-29-37-46(49)48(41-30-40-47-7)45(35-27-22-18-16-20-25-31-42(4)5)36-28-23-19-17-21-26-32-43(6)38-39-44(33-12-9-2)34-13-10-3;1-5-8-9-10-11-14(7-3)12-13(4)6-2/h44-45,47H,4,6,8-41H2,1-3,5,7H3;13-14H,5-12H2,1-4H3
InChIKeyXQQJZMQWRRWXOH-UHFFFAOYSA-N
XLogP20.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds48
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.63
LogP ≤ 520.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(23-butyl-2-methyl-20-methylideneheptacos-1-en-11-yl)-N-[3-(methylamino)propyl]nonanamide;5-ethyl-3-methylundecane?
The IUPAC name of N-(23-butyl-2-methyl-20-methylideneheptacos-1-en-11-yl)-N-[3-(methylamino)propyl]nonanamide;5-ethyl-3-methylundecane (CID 163255831) is N-(23-butyl-2-methyl-20-methylideneheptacos-1-en-11-yl)-N-[3-(methylamino)propyl]nonanamide;5-ethyl-3-methylundecane.
What is the SMILES notation for N-(23-butyl-2-methyl-20-methylideneheptacos-1-en-11-yl)-N-[3-(methylamino)propyl]nonanamide;5-ethyl-3-methylundecane?
The canonical SMILES for N-(23-butyl-2-methyl-20-methylideneheptacos-1-en-11-yl)-N-[3-(methylamino)propyl]nonanamide;5-ethyl-3-methylundecane is C=C(C)CCCCCCCCC(CCCCCCCCC(=C)CCC(CCCC)CCCC)N(CCCNC)C(=O)CCCCCCCC.CCCCCCC(CC)CC(C)CC.
What is the InChIKey of N-(23-butyl-2-methyl-20-methylideneheptacos-1-en-11-yl)-N-[3-(methylamino)propyl]nonanamide;5-ethyl-3-methylundecane?
The InChIKey is XQQJZMQWRRWXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90N2O.C14H30/c1-8-11-14-15-24-29-37-46(49)48(41-30-40-47-7)45(35-27-22-18-16-20-25-31-42(4)5)36-28-23-19-17-21-26-32-43(6)38-39-44(33-12-9-2)34-13-10-3;1-5-8-9-10-11-14(7-3)12-13(4)6-2/h44-45,47H,4,6,8-41H2,1-3,5,7H3;13-14H,5-12H2,1-4H3.
What are the key properties of N-(23-butyl-2-methyl-20-methylideneheptacos-1-en-11-yl)-N-[3-(methylamino)propyl]nonanamide;5-ethyl-3-methylundecane?
N-(23-butyl-2-methyl-20-methylideneheptacos-1-en-11-yl)-N-[3-(methylamino)propyl]nonanamide;5-ethyl-3-methylundecane has a molecular weight of 885.63 g/mol, XLogP of 20.11, 48 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(23-butyl-2-methyl-20-methylideneheptacos-1-en-11-yl)-N-[3-(methylamino)propyl]nonanamide;5-ethyl-3-methylundecane is sourced from PubChem (CID 163255831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).