2-[3-(dimethylamino)propylamino]-N-[(Z)-octadec-9-enyl]heptadecanamide;ethane

C42H87N3O — CID 172594451

IUPAC2-[3-(dimethylamino)propylamino]-N-[(Z)-octadec-9-enyl]heptadecanamide;ethane
SMILESCC.CCCCCCCC/C=C\CCCCCCCCNC(=O)C(CCCCCCCCCCCCCCC)NCCCN(C)C
InChIInChI=1S/C40H81N3O.C2H6/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-36-42-40(44)39(41-37-34-38-43(3)4)35-32-30-28-26-24-22-18-16-14-12-10-8-6-2;1-2/h19-20,39,41H,5-18,21-38H2,1-4H3,(H,42,44);1-2H3/b20-19-;
InChIKeySGWOUIPAJDVAIF-BLTQDSCZSA-N
MW650.18 g/mol
LogP12.56
Rot. Bonds36

About 2-[3-(dimethylamino)propylamino]-N-[(Z)-octadec-9-enyl]heptadecanamide;ethane

2-[3-(dimethylamino)propylamino]-N-[(Z)-octadec-9-enyl]heptadecanamide;ethane (PubChem CID 172594451) has the molecular formula C42H87N3O and a molecular weight of 650.18 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylamino]-N-[(Z)-octadec-9-enyl]heptadecanamide;ethane.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylamino]-N-[(Z)-octadec-9-enyl]heptadecanamide;ethane
PubChem CID172594451
Molecular FormulaC42H87N3O
Molecular Weight650.18 g/mol
Exact Mass649.68
IUPAC Name2-[3-(dimethylamino)propylamino]-N-[(Z)-octadec-9-enyl]heptadecanamide;ethane
SMILESCC.CCCCCCCC/C=C\CCCCCCCCNC(=O)C(CCCCCCCCCCCCCCC)NCCCN(C)C
InChIInChI=1S/C40H81N3O.C2H6/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-36-42-40(44)39(41-37-34-38-43(3)4)35-32-30-28-26-24-22-18-16-14-12-10-8-6-2;1-2/h19-20,39,41H,5-18,21-38H2,1-4H3,(H,42,44);1-2H3/b20-19-;
InChIKeySGWOUIPAJDVAIF-BLTQDSCZSA-N
XLogP12.56
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.18
LogP ≤ 512.56
H-Bond Donors ≤ 52
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

N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide
CID 123864204
5-(3-aminopropylamino)-N-[3-[2-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[(Z)-octadec-9-enyl]amino]ethyl-[(Z)-octadec-9-enyl]amino]propyl]-2-(butylamino)pentanamide
CID 90939214
N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide
CID 53427633
2-hydroxy-N-octadec-9-enyloctadecanamide
CID 173109988
(2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid
CID 151267787
(2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid
CID 54270433
(11Z,14Z)-N-[4-(dimethylamino)butylcarbamoyl]-N-(3-hydroxypropyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide
CID 177188851
2-(pentylamino)octanoic acid
CID 129188286
(2R)-2-hydroxy-N-octadec-9-enylpropanamide
CID 123550405
2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid
CID 54510106
(12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide
CID 175954674
3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide
CID 164813974

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylamino]-N-[(Z)-octadec-9-enyl]heptadecanamide;ethane?
The IUPAC name of 2-[3-(dimethylamino)propylamino]-N-[(Z)-octadec-9-enyl]heptadecanamide;ethane (CID 172594451) is 2-[3-(dimethylamino)propylamino]-N-[(Z)-octadec-9-enyl]heptadecanamide;ethane.
What is the SMILES notation for 2-[3-(dimethylamino)propylamino]-N-[(Z)-octadec-9-enyl]heptadecanamide;ethane?
The canonical SMILES for 2-[3-(dimethylamino)propylamino]-N-[(Z)-octadec-9-enyl]heptadecanamide;ethane is CC.CCCCCCCC/C=C\CCCCCCCCNC(=O)C(CCCCCCCCCCCCCCC)NCCCN(C)C.
What is the InChIKey of 2-[3-(dimethylamino)propylamino]-N-[(Z)-octadec-9-enyl]heptadecanamide;ethane?
The InChIKey is SGWOUIPAJDVAIF-BLTQDSCZSA-N. The full InChI is InChI=1S/C40H81N3O.C2H6/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-36-42-40(44)39(41-37-34-38-43(3)4)35-32-30-28-26-24-22-18-16-14-12-10-8-6-2;1-2/h19-20,39,41H,5-18,21-38H2,1-4H3,(H,42,44);1-2H3/b20-19-;.
What are the key properties of 2-[3-(dimethylamino)propylamino]-N-[(Z)-octadec-9-enyl]heptadecanamide;ethane?
2-[3-(dimethylamino)propylamino]-N-[(Z)-octadec-9-enyl]heptadecanamide;ethane has a molecular weight of 650.18 g/mol, XLogP of 12.56, 36 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylamino]-N-[(Z)-octadec-9-enyl]heptadecanamide;ethane is sourced from PubChem (CID 172594451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).