3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide

C45H88N2O3 — CID 89427345

IUPAC3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide
SMILESCCCCCCCC/C=C\CCCCCCCCOCCN(CCOCCCCCCCC/C=C\CCCCCCCC)C(=O)CCN(C)C
InChIInChI=1S/C45H88N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-49-43-39-47(45(48)37-38-46(3)4)40-44-50-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-44H2,1-4H3/b21-19-,22-20-
InChIKeyKAHUQGIDUOPPQR-WRBBJXAJSA-N
MW705.21 g/mol
LogP12.87
Rot. Bonds41

About 3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide

3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide (PubChem CID 89427345) has the molecular formula C45H88N2O3 and a molecular weight of 705.21 g/mol. Its IUPAC name is 3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide
PubChem CID89427345
Molecular FormulaC45H88N2O3
Molecular Weight705.21 g/mol
Exact Mass704.68
IUPAC Name3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide
SMILESCCCCCCCC/C=C\CCCCCCCCOCCN(CCOCCCCCCCC/C=C\CCCCCCCC)C(=O)CCN(C)C
InChIInChI=1S/C45H88N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-49-43-39-47(45(48)37-38-46(3)4)40-44-50-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-44H2,1-4H3/b21-19-,22-20-
InChIKeyKAHUQGIDUOPPQR-WRBBJXAJSA-N
XLogP12.87
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.21
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide
CID 123896658
(Z)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[(Z)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 101425299
3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate
CID 123192613
N-tetradecyl-N-undecyloctadec-9-enamide
CID 173113706
2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine
CID 123526792
2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 175136243
2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate
CID 176648446
1-undec-4-enoxyundec-4-ene
CID 91358832
2-[(Z)-octadec-9-enyl]peroxy-N,N-bis[2-[(Z)-octadec-9-enyl]peroxyethyl]acetamide
CID 88714122
N,N-bis(2-ethoxyethyl)dodecanamide
CID 87526086
2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155015588
2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate
CID 54294856

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide?
The IUPAC name of 3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide (CID 89427345) is 3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide.
What is the SMILES notation for 3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide?
The canonical SMILES for 3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide is CCCCCCCC/C=C\CCCCCCCCOCCN(CCOCCCCCCCC/C=C\CCCCCCCC)C(=O)CCN(C)C.
What is the InChIKey of 3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide?
The InChIKey is KAHUQGIDUOPPQR-WRBBJXAJSA-N. The full InChI is InChI=1S/C45H88N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-49-43-39-47(45(48)37-38-46(3)4)40-44-50-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-44H2,1-4H3/b21-19-,22-20-.
What are the key properties of 3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide?
3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide has a molecular weight of 705.21 g/mol, XLogP of 12.87, 41 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide is sourced from PubChem (CID 89427345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).