N,N-dimethyl-1,2-bis[(Z)-octadec-9-enoxy]propan-1-amine

C41H81NO2 — CID 87084301

IUPACN,N-dimethyl-1,2-bis[(Z)-octadec-9-enoxy]propan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOC(C)C(OCCCCCCCC/C=C\CCCCCCCC)N(C)C
InChIInChI=1S/C41H81NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-40(3)41(42(4)5)44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40-41H,6-19,24-39H2,1-5H3/b22-20-,23-21-
InChIKeyMAFHEURJBRFHIT-YEUCEMRASA-N
MW620.10 g/mol
LogP13.37
Rot. Bonds36

About N,N-dimethyl-1,2-bis[(Z)-octadec-9-enoxy]propan-1-amine

N,N-dimethyl-1,2-bis[(Z)-octadec-9-enoxy]propan-1-amine (PubChem CID 87084301) has the molecular formula C41H81NO2 and a molecular weight of 620.10 g/mol. Its IUPAC name is N,N-dimethyl-1,2-bis[(Z)-octadec-9-enoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-1,2-bis[(Z)-octadec-9-enoxy]propan-1-amine
PubChem CID87084301
Molecular FormulaC41H81NO2
Molecular Weight620.10 g/mol
Exact Mass619.63
IUPAC NameN,N-dimethyl-1,2-bis[(Z)-octadec-9-enoxy]propan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOC(C)C(OCCCCCCCC/C=C\CCCCCCCC)N(C)C
InChIInChI=1S/C41H81NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-40(3)41(42(4)5)44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40-41H,6-19,24-39H2,1-5H3/b22-20-,23-21-
InChIKeyMAFHEURJBRFHIT-YEUCEMRASA-N
XLogP13.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.10
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2,3-bis((9Z)-9-octadecen-1-yloxy)-, (2R)-1-Propanamine
CID 97102276
N-(1-(2,3-dioleyloxy)propyl)-N,N,N-trimethylammonium
CID 6438350
1,2-Dilinoleyloxy-3-dimethylaminopropane
CID 11570822
1-Propanaminium, N,N,N-trimethyl-2,3-bis(9-octadecenyloxy)-, (Z,Z)-
CID 123923
(+/-)-N-(3-aminopropyl)-N,N-dimethyl-2,3-bis(cis-9-tetradecenyloxy)-1-propanaminium bromide
CID 9809658
Dodma
CID 11181107
1,2-Dilinoleyloxy-n,n-dimethylaminopropane
CID 53241517
1-Propanamine, N,N-dimethyl-2,3-bis[(9Z)-9-octadecenyloxy]-
CID 53844259
1,2-dilinoleyloxy-N,N-diethyl-3-aminopropane
CID 58205090
N,N-dimethyl-2,3-bis(octadeca-9,12-dienoxy)propan-1-amine
CID 73014927
N,N-dimethyl-2,3-bis(octadeca-9,12,15-trienoxy)propan-1-amine
CID 73017516
Trimethyl-2,3-dioleyloxy propyl ammonium bromide
CID 87739317

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1,2-bis[(Z)-octadec-9-enoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-1,2-bis[(Z)-octadec-9-enoxy]propan-1-amine (CID 87084301) is N,N-dimethyl-1,2-bis[(Z)-octadec-9-enoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-1,2-bis[(Z)-octadec-9-enoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-1,2-bis[(Z)-octadec-9-enoxy]propan-1-amine is CCCCCCCC/C=C\CCCCCCCCOC(C)C(OCCCCCCCC/C=C\CCCCCCCC)N(C)C.
What is the InChIKey of N,N-dimethyl-1,2-bis[(Z)-octadec-9-enoxy]propan-1-amine?
The InChIKey is MAFHEURJBRFHIT-YEUCEMRASA-N. The full InChI is InChI=1S/C41H81NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-40(3)41(42(4)5)44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40-41H,6-19,24-39H2,1-5H3/b22-20-,23-21-.
What are the key properties of N,N-dimethyl-1,2-bis[(Z)-octadec-9-enoxy]propan-1-amine?
N,N-dimethyl-1,2-bis[(Z)-octadec-9-enoxy]propan-1-amine has a molecular weight of 620.10 g/mol, XLogP of 13.37, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1,2-bis[(Z)-octadec-9-enoxy]propan-1-amine is sourced from PubChem (CID 87084301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).