(Z)-N-[3-(dimethylamino)propyl]octadec-9-enamide;(Z)-octadec-9-enoic acid

C41H80N2O3 — CID 6437987

IUPAC(Z)-N-[3-(dimethylamino)propyl]octadec-9-enamide;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCN(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C23H46N2O.C18H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,4-10,13-22H2,1-3H3,(H,24,26);9-10H,2-8,11-17H2,1H3,(H,19,20)/b12-11-;10-9-
InChIKeyXLAFVLJQVVZACK-RNCLGPNQSA-N
MW649.10 g/mol
LogP12.20
Rot. Bonds34

About (Z)-N-[3-(dimethylamino)propyl]octadec-9-enamide;(Z)-octadec-9-enoic acid

(Z)-N-[3-(dimethylamino)propyl]octadec-9-enamide;(Z)-octadec-9-enoic acid (PubChem CID 6437987) has the molecular formula C41H80N2O3 and a molecular weight of 649.10 g/mol. Its IUPAC name is (Z)-N-[3-(dimethylamino)propyl]octadec-9-enamide;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-N-[3-(dimethylamino)propyl]octadec-9-enamide;(Z)-octadec-9-enoic acid
PubChem CID6437987
Molecular FormulaC41H80N2O3
Molecular Weight649.10 g/mol
Exact Mass648.62
IUPAC Name(Z)-N-[3-(dimethylamino)propyl]octadec-9-enamide;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCN(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C23H46N2O.C18H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,4-10,13-22H2,1-3H3,(H,24,26);9-10H,2-8,11-17H2,1H3,(H,19,20)/b12-11-;10-9-
InChIKeyXLAFVLJQVVZACK-RNCLGPNQSA-N
XLogP12.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.10
LogP ≤ 512.20
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

9-Octadecenoic acid (9Z)-, compd. with N-butyl-1-butanamine (1:1)
CID 5354265
Ricinoleamidopropyl Dimethylamine
CID 6436523
Ricinoleamidopropyl Betaine
CID 76969851
13-(3-Pentyluredo)tridec-8(Z)-enoic acid
CID 44234656
Potassium Cocoyl Glycinate
CID 168006456
9-Octadecenoic acid (9Z)-, compd. with N-ethylethanamine (1:1)
CID 6441406
9-Octadecenoic acid (9Z)-, compd. with N1-(9Z)-9-octadecen-1-yl-1,3-propanediamine (1:?)
CID 6441611
Linoleamidopropyl dimethylamine dimer dilinoleate
CID 71587460
13-(3-n-Pentylureido)tridec-8(E)-enoic acid
CID 44234663
12-(3-n-Hexylureido)dodec-8(Z)-enoic acid
CID 44234914
13-n-Heptanamidotridec-8(Z)-enoic acid
CID 44235171
14-(n-Hexylamino)-14-oxotetradec-8(Z)-enoic acid
CID 44235175

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(dimethylamino)propyl]octadec-9-enamide;(Z)-octadec-9-enoic acid?
The IUPAC name of (Z)-N-[3-(dimethylamino)propyl]octadec-9-enamide;(Z)-octadec-9-enoic acid (CID 6437987) is (Z)-N-[3-(dimethylamino)propyl]octadec-9-enamide;(Z)-octadec-9-enoic acid.
What is the SMILES notation for (Z)-N-[3-(dimethylamino)propyl]octadec-9-enamide;(Z)-octadec-9-enoic acid?
The canonical SMILES for (Z)-N-[3-(dimethylamino)propyl]octadec-9-enamide;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NCCCN(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (Z)-N-[3-(dimethylamino)propyl]octadec-9-enamide;(Z)-octadec-9-enoic acid?
The InChIKey is XLAFVLJQVVZACK-RNCLGPNQSA-N. The full InChI is InChI=1S/C23H46N2O.C18H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,4-10,13-22H2,1-3H3,(H,24,26);9-10H,2-8,11-17H2,1H3,(H,19,20)/b12-11-;10-9-.
What are the key properties of (Z)-N-[3-(dimethylamino)propyl]octadec-9-enamide;(Z)-octadec-9-enoic acid?
(Z)-N-[3-(dimethylamino)propyl]octadec-9-enamide;(Z)-octadec-9-enoic acid has a molecular weight of 649.10 g/mol, XLogP of 12.20, 34 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-(dimethylamino)propyl]octadec-9-enamide;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 6437987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).