[1-[3-(dimethylamino)propyl]cyclododecyl] thiophene-2-carboxylate;hydrochloride

C22H38ClNO2S — CID 163526952

IUPAC[1-[3-(dimethylamino)propyl]cyclododecyl] thiophene-2-carboxylate;hydrochloride
SMILESCN(C)CCCC1(OC(=O)c2cccs2)CCCCCCCCCCC1.Cl
InChIInChI=1S/C22H37NO2S.ClH/c1-23(2)18-13-17-22(25-21(24)20-14-12-19-26-20)15-10-8-6-4-3-5-7-9-11-16-22;/h12,14,19H,3-11,13,15-18H2,1-2H3;1H
InChIKeyDPPJLRPJNBARFQ-UHFFFAOYSA-N
MW416.07 g/mol
LogP6.71
Rot. Bonds6

About [1-[3-(dimethylamino)propyl]cyclododecyl] thiophene-2-carboxylate;hydrochloride

[1-[3-(dimethylamino)propyl]cyclododecyl] thiophene-2-carboxylate;hydrochloride (PubChem CID 163526952) has the molecular formula C22H38ClNO2S and a molecular weight of 416.07 g/mol. Its IUPAC name is [1-[3-(dimethylamino)propyl]cyclododecyl] thiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name[1-[3-(dimethylamino)propyl]cyclododecyl] thiophene-2-carboxylate;hydrochloride
PubChem CID163526952
Molecular FormulaC22H38ClNO2S
Molecular Weight416.07 g/mol
Exact Mass415.23
IUPAC Name[1-[3-(dimethylamino)propyl]cyclododecyl] thiophene-2-carboxylate;hydrochloride
SMILESCN(C)CCCC1(OC(=O)c2cccs2)CCCCCCCCCCC1.Cl
InChIInChI=1S/C22H37NO2S.ClH/c1-23(2)18-13-17-22(25-21(24)20-14-12-19-26-20)15-10-8-6-4-3-5-7-9-11-16-22;/h12,14,19H,3-11,13,15-18H2,1-2H3;1H
InChIKeyDPPJLRPJNBARFQ-UHFFFAOYSA-N
XLogP6.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.07
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dimethylamino)ethyl thiophene-2-carboxylate;hydrochloride
CID 52998113
[1-(dimethylamino)cyclopentyl]-thiophen-2-ylmethanone
CID 79067610
(1-methoxycycloheptyl)-thiophen-2-ylmethanone
CID 116750550
N-[3-(dimethylamino)propyl]-1-thiophen-2-ylcyclopropane-1-carboxamide
CID 110698443
3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride
CID 3032008
[1-[2-(dimethylamino)ethyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone
CID 131687415
1-[methyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 120539260
ethoxycarbonyl thiophene-2-carboxylate
CID 174341165
[2,3-dichloro-4-[(1-methylcyclohexanecarbonyl)amino]phenyl] thiophene-2-carboxylate
CID 59942316
N-[2-(dimethylamino)ethyl]-2-(1-hydroxycyclohexyl)-N-(thiophen-2-ylmethyl)acetamide
CID 111969892
aminomethyl thiophene-2-carboxylate
CID 142796710
2-[methyl-(1-thiophen-2-ylcyclohexanecarbonyl)amino]acetic acid
CID 119172241

Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylamino)propyl]cyclododecyl] thiophene-2-carboxylate;hydrochloride?
The IUPAC name of [1-[3-(dimethylamino)propyl]cyclododecyl] thiophene-2-carboxylate;hydrochloride (CID 163526952) is [1-[3-(dimethylamino)propyl]cyclododecyl] thiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for [1-[3-(dimethylamino)propyl]cyclododecyl] thiophene-2-carboxylate;hydrochloride?
The canonical SMILES for [1-[3-(dimethylamino)propyl]cyclododecyl] thiophene-2-carboxylate;hydrochloride is CN(C)CCCC1(OC(=O)c2cccs2)CCCCCCCCCCC1.Cl.
What is the InChIKey of [1-[3-(dimethylamino)propyl]cyclododecyl] thiophene-2-carboxylate;hydrochloride?
The InChIKey is DPPJLRPJNBARFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2S.ClH/c1-23(2)18-13-17-22(25-21(24)20-14-12-19-26-20)15-10-8-6-4-3-5-7-9-11-16-22;/h12,14,19H,3-11,13,15-18H2,1-2H3;1H.
What are the key properties of [1-[3-(dimethylamino)propyl]cyclododecyl] thiophene-2-carboxylate;hydrochloride?
[1-[3-(dimethylamino)propyl]cyclododecyl] thiophene-2-carboxylate;hydrochloride has a molecular weight of 416.07 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylamino)propyl]cyclododecyl] thiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 163526952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).