(1R,3S,4R,8R,10R,14S)-5-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one chloride

C27H39ClN2O3 — CID 44656730

IUPAC(1R,3S,4R,8R,10R,14S)-5-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one chloride
SMILESCc1cccc(N2CC[NH+](CC3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)CC2)c1C.[Cl-]
InChIInChI=1S/C27H38N2O3.ClH/c1-17-7-5-9-21(19(17)3)29-13-11-28(12-14-29)16-20-23-22(31-25(20)30)15-26(4)10-6-8-18(2)27(26)24(23)32-27;/h5,7,9,18,20,22-24H,6,8,10-16H2,1-4H3;1H/t18-,20?,22+,23+,24-,26+,27-;/m0./s1
InChIKeyKOQSGDRBNNIYNZ-WRFNVDMFSA-N
MW475.07 g/mol
LogP-0.46
Rot. Bonds3

About (1R,3S,4R,8R,10R,14S)-5-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one chloride

(1R,3S,4R,8R,10R,14S)-5-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one chloride (PubChem CID 44656730) has the molecular formula C27H39ClN2O3 and a molecular weight of 475.07 g/mol. Its IUPAC name is (1R,3S,4R,8R,10R,14S)-5-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one chloride.

Molecular Properties

Compound Name(1R,3S,4R,8R,10R,14S)-5-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one chloride
PubChem CID44656730
Molecular FormulaC27H39ClN2O3
Molecular Weight475.07 g/mol
Exact Mass474.26
IUPAC Name(1R,3S,4R,8R,10R,14S)-5-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one chloride
SMILESCc1cccc(N2CC[NH+](CC3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)CC2)c1C.[Cl-]
InChIInChI=1S/C27H38N2O3.ClH/c1-17-7-5-9-21(19(17)3)29-13-11-28(12-14-29)16-20-23-22(31-25(20)30)15-26(4)10-6-8-18(2)27(26)24(23)32-27;/h5,7,9,18,20,22-24H,6,8,10-16H2,1-4H3;1H/t18-,20?,22+,23+,24-,26+,27-;/m0./s1
InChIKeyKOQSGDRBNNIYNZ-WRFNVDMFSA-N
XLogP-0.46
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.07
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,4R,8R,10R,14S)-5-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,8R,10R,14S)-5-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one chloride?
The IUPAC name of (1R,3S,4R,8R,10R,14S)-5-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one chloride (CID 44656730) is (1R,3S,4R,8R,10R,14S)-5-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one chloride.
What is the SMILES notation for (1R,3S,4R,8R,10R,14S)-5-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one chloride?
The canonical SMILES for (1R,3S,4R,8R,10R,14S)-5-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one chloride is Cc1cccc(N2CC[NH+](CC3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)CC2)c1C.[Cl-].
What is the InChIKey of (1R,3S,4R,8R,10R,14S)-5-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one chloride?
The InChIKey is KOQSGDRBNNIYNZ-WRFNVDMFSA-N. The full InChI is InChI=1S/C27H38N2O3.ClH/c1-17-7-5-9-21(19(17)3)29-13-11-28(12-14-29)16-20-23-22(31-25(20)30)15-26(4)10-6-8-18(2)27(26)24(23)32-27;/h5,7,9,18,20,22-24H,6,8,10-16H2,1-4H3;1H/t18-,20?,22+,23+,24-,26+,27-;/m0./s1.
What are the key properties of (1R,3S,4R,8R,10R,14S)-5-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one chloride?
(1R,3S,4R,8R,10R,14S)-5-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one chloride has a molecular weight of 475.07 g/mol, XLogP of -0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,8R,10R,14S)-5-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one chloride is sourced from PubChem (CID 44656730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).