azane;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;hydrochloride

C44H81ClN2O9S2 — CID 161028061

IUPACazane;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;hydrochloride
SMILESCS(=O)(=O)CC(=O)C1(CCCCCCCCCCCCC2(C(=O)O)CC2)CC1.CS(=O)(=O)CC(=O)C1(CCCCCCCCCCCCC2(C(N)=O)CC2)CC1.Cl.N
InChIInChI=1S/C22H39NO4S.C22H38O5S.ClH.H3N/c1-28(26,27)18-19(24)21(14-15-21)12-10-8-6-4-2-3-5-7-9-11-13-22(16-17-22)20(23)25;1-28(26,27)18-19(23)21(14-15-21)12-10-8-6-4-2-3-5-7-9-11-13-22(16-17-22)20(24)25;;/h2-18H2,1H3,(H2,23,25);2-18H2,1H3,(H,24,25);1H;1H3
InChIKeyUEQQAONFPPOIPF-UHFFFAOYSA-N
MW881.72 g/mol
LogP9.84
Rot. Bonds34

About azane;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;hydrochloride

azane;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;hydrochloride (PubChem CID 161028061) has the molecular formula C44H81ClN2O9S2 and a molecular weight of 881.72 g/mol. Its IUPAC name is azane;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Nameazane;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;hydrochloride
PubChem CID161028061
Molecular FormulaC44H81ClN2O9S2
Molecular Weight881.72 g/mol
Exact Mass880.51
IUPAC Nameazane;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;hydrochloride
SMILESCS(=O)(=O)CC(=O)C1(CCCCCCCCCCCCC2(C(=O)O)CC2)CC1.CS(=O)(=O)CC(=O)C1(CCCCCCCCCCCCC2(C(N)=O)CC2)CC1.Cl.N
InChIInChI=1S/C22H39NO4S.C22H38O5S.ClH.H3N/c1-28(26,27)18-19(24)21(14-15-21)12-10-8-6-4-2-3-5-7-9-11-13-22(16-17-22)20(23)25;1-28(26,27)18-19(23)21(14-15-21)12-10-8-6-4-2-3-5-7-9-11-13-22(16-17-22)20(24)25;;/h2-18H2,1H3,(H2,23,25);2-18H2,1H3,(H,24,25);1H;1H3
InChIKeyUEQQAONFPPOIPF-UHFFFAOYSA-N
XLogP9.84
TPSA217.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.72
LogP ≤ 59.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-nonylcyclopropane-1-carboxylic acid
CID 54124337
1-[12-(1-aminocyclopropyl)dodecyl]cyclopropane-1-carboxylic acid
CID 66828639
1-[5-(1-carboxycyclopentyl)pentyl]cyclopentane-1-carboxylic acid
CID 54469920
1-decylcyclobutane-1-carboxamide
CID 10037267
1-[5-(1-carboxycyclohexyl)pentyl]cyclohexane-1-carboxylic acid
CID 19090977
1-(4-acetamidobutyl)cyclopropane-1-carboxylic acid
CID 153371110
1-(4-carboxybutyl)cyclopropane-1-carboxylic acid
CID 66633265
1-[12-(1-acetylcyclopropyl)dodecyl]cyclopropane-1-carboxamide;2-[1-[11-(1-acetylcyclopropyl)undecyl]cyclopropyl]acetic acid;1-[12-[1-(2-cyclopropylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;1-[11-(1-ethoxycarbonylcyclopropyl)undecyl]cyclopropane-1-carboxylic acid;ethyl 1-[12-[1-(1-fluoroethyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylate;ethyl 1-[11-[1-(hydroxymethyl)cyclopropyl]undecyl]cyclopropane-1-carboxylate;1-[12-[1-(1-fluoroethyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;1-[12-[1-(4-hydroxybutanoyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;1-(methoxymethyl)-1-[12-[1-(methoxymethyl)cyclopropyl]dodecyl]cyclopropane;methyl 1-[12-(1-acetylcyclopropyl)dodecyl]cyclopropane-1-carboxylate;methyl 1-[12-[1-(2-cyclopropylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylate;methyl 1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylate;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid
CID 159421087
1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79428551
1-[(1-carbamoylcyclopropyl)methyl]cyclopropane-1-carboxylic acid
CID 163757949
1-(10,10,10-trifluorodecyl)cyclopropane-1-carboxylic acid
CID 150208157
1-nonylcyclooctane-1-carboxylic acid
CID 80609308

Frequently Asked Questions

What is the IUPAC name of azane;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;hydrochloride?
The IUPAC name of azane;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;hydrochloride (CID 161028061) is azane;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for azane;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;hydrochloride?
The canonical SMILES for azane;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;hydrochloride is CS(=O)(=O)CC(=O)C1(CCCCCCCCCCCCC2(C(=O)O)CC2)CC1.CS(=O)(=O)CC(=O)C1(CCCCCCCCCCCCC2(C(N)=O)CC2)CC1.Cl.N.
What is the InChIKey of azane;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;hydrochloride?
The InChIKey is UEQQAONFPPOIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO4S.C22H38O5S.ClH.H3N/c1-28(26,27)18-19(24)21(14-15-21)12-10-8-6-4-2-3-5-7-9-11-13-22(16-17-22)20(23)25;1-28(26,27)18-19(23)21(14-15-21)12-10-8-6-4-2-3-5-7-9-11-13-22(16-17-22)20(24)25;;/h2-18H2,1H3,(H2,23,25);2-18H2,1H3,(H,24,25);1H;1H3.
What are the key properties of azane;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;hydrochloride?
azane;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;hydrochloride has a molecular weight of 881.72 g/mol, XLogP of 9.84, 34 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxamide;1-[12-[1-(2-methylsulfonylacetyl)cyclopropyl]dodecyl]cyclopropane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 161028061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).