(9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride

C42H80ClNO2 — CID 174966673

IUPAC(9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(CCN(C)C)C(=O)CCCCCCC/C=C\CCCCCCCC.Cl
InChIInChI=1S/C42H79NO2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(44)39-40(37-38-43(3)4)42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,40H,5-18,23-39H2,1-4H3;1H/b21-19-,22-20-;
InChIKeyMSMWIPOTNKHWSX-JDVCJPALSA-N
MW666.56 g/mol
LogP13.58
Rot. Bonds36

About (9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride

(9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride (PubChem CID 174966673) has the molecular formula C42H80ClNO2 and a molecular weight of 666.56 g/mol. Its IUPAC name is (9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride.

Molecular Properties

Compound Name(9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride
PubChem CID174966673
Molecular FormulaC42H80ClNO2
Molecular Weight666.56 g/mol
Exact Mass665.59
IUPAC Name(9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(CCN(C)C)C(=O)CCCCCCC/C=C\CCCCCCCC.Cl
InChIInChI=1S/C42H79NO2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(44)39-40(37-38-43(3)4)42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,40H,5-18,23-39H2,1-4H3;1H/b21-19-,22-20-;
InChIKeyMSMWIPOTNKHWSX-JDVCJPALSA-N
XLogP13.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.56
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride with MolForge

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Related Compounds

(9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione
CID 140870796
N,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
CID 138683043
2-decyl-4-oxohenicos-12-enoic acid
CID 173434163
4-oxo-3-pentadec-6-enylhenicos-12-enoic acid
CID 173150482
(9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
CID 87602106
6-[[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]amino]-6-oxohexanoic acid
CID 25152611
(E)-triacont-15-ene-8,23-dione
CID 11849500
(Z)-2-(dimethylamino)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-enamide
CID 135145236
bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate
CID 118654376
(Z)-1-[2-(dimethylamino)ethylsulfonyl]nonadec-10-en-2-one
CID 157396142
(9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione
CID 170167805
23-pentadeca-6,9,12-trienylheptatetracontane-22,26-dione
CID 54175147

Frequently Asked Questions

What is the IUPAC name of (9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride?
The IUPAC name of (9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride (CID 174966673) is (9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride.
What is the SMILES notation for (9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride?
The canonical SMILES for (9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride is CCCCCCCC/C=C\CCCCCCCC(=O)CC(CCN(C)C)C(=O)CCCCCCC/C=C\CCCCCCCC.Cl.
What is the InChIKey of (9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride?
The InChIKey is MSMWIPOTNKHWSX-JDVCJPALSA-N. The full InChI is InChI=1S/C42H79NO2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(44)39-40(37-38-43(3)4)42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,40H,5-18,23-39H2,1-4H3;1H/b21-19-,22-20-;.
What are the key properties of (9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride?
(9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride has a molecular weight of 666.56 g/mol, XLogP of 13.58, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride is sourced from PubChem (CID 174966673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).