chempirical

Dlin-kc2-dma

C43H79NO2CAS 1190197-97-7642.11 g/mol

Open in Covalent MOL file
OON
AcetalAlkeneEtherTertiary amine

Properties

Molecular formula
C43H79NO2
Molar mass
642.11 g/mol
Exact mass
641.6111 Da
logP
13.46Crippen estimate
Polar surface area
21.7 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
33
Double bonds
Z, Z, Z, ZE/Z, in SMILES order

Identifiers

CAS number
1190197-97-7
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCC1(OC(CO1)CCN(C)C)CCCCCCCC/C=C\C/C=C\CCCCC
InChIKey
LRFJOIPOPUJUMI-KWXKLSQISA-N
InChI
InChI=1S/C43H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(45-41-42(46-43)37-40-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-

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Type any one amount. The others follow from the molar mass.

Work with Dlin-kc2-dma

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dodma104162-47-240 % similar Linoleyl alcohol506-43-438 % similar Linolein537-40-637 % similar (Z)-9-Tricosene27519-02-436 % similar Methyl linoleate112-63-035 % similar Ethyl linoleate544-35-435 % similar 2-Arachidonoylglycerol53847-30-634 % similar Lauryldimethylamine112-18-534 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Dlin-mc3-dma1224606-06-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook