N',N'-dimethyl-N-(1-octadec-9-enoxyicos-11-en-2-yl)propane-1,3-diamine

C43H86N2O — CID 57244461

IUPACN',N'-dimethyl-N-(1-octadec-9-enoxyicos-11-en-2-yl)propane-1,3-diamine
SMILESCCCCCCCCC=CCCCCCCCCOCC(CCCCCCCCC=CCCCCCCCC)NCCCN(C)C
InChIInChI=1S/C43H86N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(44-39-37-40-45(3)4)42-46-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,43-44H,5-18,23-42H2,1-4H3
InChIKeyRYYRMMXZVUQAGA-UHFFFAOYSA-N
MW647.17 g/mol
LogP13.38
Rot. Bonds39

About N',N'-dimethyl-N-(1-octadec-9-enoxyicos-11-en-2-yl)propane-1,3-diamine

N',N'-dimethyl-N-(1-octadec-9-enoxyicos-11-en-2-yl)propane-1,3-diamine (PubChem CID 57244461) has the molecular formula C43H86N2O and a molecular weight of 647.17 g/mol. Its IUPAC name is N',N'-dimethyl-N-(1-octadec-9-enoxyicos-11-en-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(1-octadec-9-enoxyicos-11-en-2-yl)propane-1,3-diamine
PubChem CID57244461
Molecular FormulaC43H86N2O
Molecular Weight647.17 g/mol
Exact Mass646.67
IUPAC NameN',N'-dimethyl-N-(1-octadec-9-enoxyicos-11-en-2-yl)propane-1,3-diamine
SMILESCCCCCCCCC=CCCCCCCCCOCC(CCCCCCCCC=CCCCCCCCC)NCCCN(C)C
InChIInChI=1S/C43H86N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(44-39-37-40-45(3)4)42-46-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,43-44H,5-18,23-42H2,1-4H3
InChIKeyRYYRMMXZVUQAGA-UHFFFAOYSA-N
XLogP13.38
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.17
LogP ≤ 513.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine;hydrochloride
CID 145973098
(2S)-2-[[(E)-octadec-9-enoxy]methyl]pyrrolidine;hydrochloride
CID 145977822
N'-[2-[[(E)-18-ethoxyoctadec-9-enyl]amino]ethyl]ethane-1,2-diamine
CID 6450523
(2S)-2-[[(E)-octadec-9-enoxy]methyl]pyrrolidine
CID 145947547
(2S)-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine
CID 145948072
2-(cyclohexen-1-yl)-N-(2-undecoxyethyl)ethanamine
CID 22091473
(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]undecan-2-amine
CID 56948152
(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]tridecan-2-amine
CID 56948275
(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine
CID 56948276
(2R)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]dodecan-2-amine
CID 56948277
(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]dodecan-2-amine
CID 56948401
(2S)-N,N-dimethyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]decan-2-amine
CID 56948402

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(1-octadec-9-enoxyicos-11-en-2-yl)propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-(1-octadec-9-enoxyicos-11-en-2-yl)propane-1,3-diamine (CID 57244461) is N',N'-dimethyl-N-(1-octadec-9-enoxyicos-11-en-2-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(1-octadec-9-enoxyicos-11-en-2-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-(1-octadec-9-enoxyicos-11-en-2-yl)propane-1,3-diamine is CCCCCCCCC=CCCCCCCCCOCC(CCCCCCCCC=CCCCCCCCC)NCCCN(C)C.
What is the InChIKey of N',N'-dimethyl-N-(1-octadec-9-enoxyicos-11-en-2-yl)propane-1,3-diamine?
The InChIKey is RYYRMMXZVUQAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(44-39-37-40-45(3)4)42-46-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,43-44H,5-18,23-42H2,1-4H3.
What are the key properties of N',N'-dimethyl-N-(1-octadec-9-enoxyicos-11-en-2-yl)propane-1,3-diamine?
N',N'-dimethyl-N-(1-octadec-9-enoxyicos-11-en-2-yl)propane-1,3-diamine has a molecular weight of 647.17 g/mol, XLogP of 13.38, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(1-octadec-9-enoxyicos-11-en-2-yl)propane-1,3-diamine is sourced from PubChem (CID 57244461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).