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

C27H39N2O3+ — CID 3248522

IUPAC5-[[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
SMILESCc1cccc(N2CC[NH+](CC3C(=O)OC4CC5(C)CCCC(C)C56OC6C43)CC2)c1C
InChIInChI=1S/C27H38N2O3/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/p+1
InChIKeyHBYHOCYVPJTQJN-UHFFFAOYSA-O
MW439.62 g/mol
LogP2.53
Rot. Bonds3

About 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

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 (PubChem CID 3248522) has the molecular formula C27H39N2O3+ and a molecular weight of 439.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID3248522
Molecular FormulaC27H39N2O3+
Molecular Weight439.62 g/mol
Exact Mass439.30
IUPAC Name5-[[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
SMILESCc1cccc(N2CC[NH+](CC3C(=O)OC4CC5(C)CCCC(C)C56OC6C43)CC2)c1C
InChIInChI=1S/C27H38N2O3/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/p+1
InChIKeyHBYHOCYVPJTQJN-UHFFFAOYSA-O
XLogP2.53
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 3248522) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(N2CC[NH+](CC3C(=O)OC4CC5(C)CCCC(C)C56OC6C43)CC2)c1C.
What is the InChIKey of 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?
The InChIKey is HBYHOCYVPJTQJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H38N2O3/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/p+1.
What are the key properties of 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?
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 has a molecular weight of 439.62 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3248522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).