17-(dimethylamino)-17-methyltritriacontane-16,18-dione;hydrochloride

C36H72ClNO2 — CID 172995410

IUPAC17-(dimethylamino)-17-methyltritriacontane-16,18-dione;hydrochloride
SMILESCCCCCCCCCCCCCCCC(=O)C(C)(C(=O)CCCCCCCCCCCCCCC)N(C)C.Cl
InChIInChI=1S/C36H71NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(38)36(3,37(4)5)35(39)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h6-33H2,1-5H3;1H
InChIKeyCWVBYILNRLYGOH-UHFFFAOYSA-N
MW586.43 g/mol
LogP11.83
Rot. Bonds31

About 17-(dimethylamino)-17-methyltritriacontane-16,18-dione;hydrochloride

17-(dimethylamino)-17-methyltritriacontane-16,18-dione;hydrochloride (PubChem CID 172995410) has the molecular formula C36H72ClNO2 and a molecular weight of 586.43 g/mol. Its IUPAC name is 17-(dimethylamino)-17-methyltritriacontane-16,18-dione;hydrochloride.

Molecular Properties

Compound Name17-(dimethylamino)-17-methyltritriacontane-16,18-dione;hydrochloride
PubChem CID172995410
Molecular FormulaC36H72ClNO2
Molecular Weight586.43 g/mol
Exact Mass585.53
IUPAC Name17-(dimethylamino)-17-methyltritriacontane-16,18-dione;hydrochloride
SMILESCCCCCCCCCCCCCCCC(=O)C(C)(C(=O)CCCCCCCCCCCCCCC)N(C)C.Cl
InChIInChI=1S/C36H71NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(38)36(3,37(4)5)35(39)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h6-33H2,1-5H3;1H
InChIKeyCWVBYILNRLYGOH-UHFFFAOYSA-N
XLogP11.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.43
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 116560229
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2-(diethylamino)-2-methylnonan-3-one
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(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
CID 139659020
5,5-dimethyltridecan-6-one
CID 19931387
calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid
CID 173104352
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
N,N-dimethyldodecanamide;hydrochloride
CID 173149987
3-amino-3-methylhexadecan-4-one
CID 116590430
2,2-dimethyloctadecan-3-one;hexadecanoic acid
CID 159228095
2,2-dimethyl-3-oxoundecanamide
CID 139713201

Frequently Asked Questions

What is the IUPAC name of 17-(dimethylamino)-17-methyltritriacontane-16,18-dione;hydrochloride?
The IUPAC name of 17-(dimethylamino)-17-methyltritriacontane-16,18-dione;hydrochloride (CID 172995410) is 17-(dimethylamino)-17-methyltritriacontane-16,18-dione;hydrochloride.
What is the SMILES notation for 17-(dimethylamino)-17-methyltritriacontane-16,18-dione;hydrochloride?
The canonical SMILES for 17-(dimethylamino)-17-methyltritriacontane-16,18-dione;hydrochloride is CCCCCCCCCCCCCCCC(=O)C(C)(C(=O)CCCCCCCCCCCCCCC)N(C)C.Cl.
What is the InChIKey of 17-(dimethylamino)-17-methyltritriacontane-16,18-dione;hydrochloride?
The InChIKey is CWVBYILNRLYGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(38)36(3,37(4)5)35(39)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h6-33H2,1-5H3;1H.
What are the key properties of 17-(dimethylamino)-17-methyltritriacontane-16,18-dione;hydrochloride?
17-(dimethylamino)-17-methyltritriacontane-16,18-dione;hydrochloride has a molecular weight of 586.43 g/mol, XLogP of 11.83, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(dimethylamino)-17-methyltritriacontane-16,18-dione;hydrochloride is sourced from PubChem (CID 172995410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).