2-[20-(4-chloro-2-propylphenyl)-4-ethyl-3,9,10-trimethyl-11,13-dioxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-trien-5-yl]acetaldehyde;N,N,2-trimethylpropan-2-amine

C41H64ClN3O4S — CID 142444007

About 2-[20-(4-chloro-2-propylphenyl)-4-ethyl-3,9,10-trimethyl-11,13-dioxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-trien-5-yl]acetaldehyde;N,N,2-trimethylpropan-2-amine

2-[20-(4-chloro-2-propylphenyl)-4-ethyl-3,9,10-trimethyl-11,13-dioxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-trien-5-yl]acetaldehyde;N,N,2-trimethylpropan-2-amine (PubChem CID 142444007) has the molecular formula C41H64ClN3O4S and a molecular weight of 730.50 g/mol. Its IUPAC name is 2-[20-(4-chloro-2-propylphenyl)-4-ethyl-3,9,10-trimethyl-11,13-dioxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-trien-5-yl]acetaldehyde;N,N,2-trimethylpropan-2-amine.

Molecular Properties

• Compound Name: 2-[20-(4-chloro-2-propylphenyl)-4-ethyl-3,9,10-trimethyl-11,13-dioxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-trien-5-yl]acetaldehyde;N,N,2-trimethylpropan-2-amine
• PubChem CID: 142444007
• Molecular Formula: C41H64ClN3O4S
• Molecular Weight: 730.50 g/mol
• Exact Mass: 729.43
• IUPAC Name: 2-[20-(4-chloro-2-propylphenyl)-4-ethyl-3,9,10-trimethyl-11,13-dioxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-trien-5-yl]acetaldehyde;N,N,2-trimethylpropan-2-amine
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC(C)C(CC)C(CC=O)CCCC(C)C(C)S(=O)NC3=O.CN(C)C(C)(C)C
• InChI: InChI=1S/C35H49ClN2O4S.C6H15N/c1-6-9-27-18-30(36)13-14-32(27)29-21-38-20-24(4)31(7-2)26(16-17-39)11-8-10-23(3)25(5)43(41)37-35(40)28-12-15-34(42-22-29)33(38)19-28;1-6(2,3)7(4)5/h12-15,17-19,23-26,29,31H,6-11,16,20-22H2,1-5H3,(H,37,40);1-5H3
• InChIKey: UKNMACPONAAWSV-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.50
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[20-(4-chloro-2-propylphenyl)-4-ethyl-3,9,10-trimethyl-11,13-dioxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-trien-5-yl]acetaldehyde;N,N,2-trimethylpropan-2-amine?

The IUPAC name of 2-[20-(4-chloro-2-propylphenyl)-4-ethyl-3,9,10-trimethyl-11,13-dioxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-trien-5-yl]acetaldehyde;N,N,2-trimethylpropan-2-amine (CID 142444007) is 2-[20-(4-chloro-2-propylphenyl)-4-ethyl-3,9,10-trimethyl-11,13-dioxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-trien-5-yl]acetaldehyde;N,N,2-trimethylpropan-2-amine.

What is the SMILES notation for 2-[20-(4-chloro-2-propylphenyl)-4-ethyl-3,9,10-trimethyl-11,13-dioxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-trien-5-yl]acetaldehyde;N,N,2-trimethylpropan-2-amine?

The canonical SMILES for 2-[20-(4-chloro-2-propylphenyl)-4-ethyl-3,9,10-trimethyl-11,13-dioxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-trien-5-yl]acetaldehyde;N,N,2-trimethylpropan-2-amine is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC(C)C(CC)C(CC=O)CCCC(C)C(C)S(=O)NC3=O.CN(C)C(C)(C)C.

What is the InChIKey of 2-[20-(4-chloro-2-propylphenyl)-4-ethyl-3,9,10-trimethyl-11,13-dioxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-trien-5-yl]acetaldehyde;N,N,2-trimethylpropan-2-amine?

The InChIKey is UKNMACPONAAWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49ClN2O4S.C6H15N/c1-6-9-27-18-30(36)13-14-32(27)29-21-38-20-24(4)31(7-2)26(16-17-39)11-8-10-23(3)25(5)43(41)37-35(40)28-12-15-34(42-22-29)33(38)19-28;1-6(2,3)7(4)5/h12-15,17-19,23-26,29,31H,6-11,16,20-22H2,1-5H3,(H,37,40);1-5H3.

What are the key properties of 2-[20-(4-chloro-2-propylphenyl)-4-ethyl-3,9,10-trimethyl-11,13-dioxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-trien-5-yl]acetaldehyde;N,N,2-trimethylpropan-2-amine?

2-[20-(4-chloro-2-propylphenyl)-4-ethyl-3,9,10-trimethyl-11,13-dioxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-trien-5-yl]acetaldehyde;N,N,2-trimethylpropan-2-amine has a molecular weight of 730.50 g/mol, XLogP of 9.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[20-(4-chloro-2-propylphenyl)-4-ethyl-3,9,10-trimethyl-11,13-dioxo-18-oxa-11λ4-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-trien-5-yl]acetaldehyde;N,N,2-trimethylpropan-2-amine is sourced from PubChem (CID 142444007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).