[14-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7,14-dioxotetradecyl] methyl hydrogen phosphate

C32H44Cl2NO6P — CID 159149776

About [14-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7,14-dioxotetradecyl] methyl hydrogen phosphate

[14-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7,14-dioxotetradecyl] methyl hydrogen phosphate (PubChem CID 159149776) has the molecular formula C32H44Cl2NO6P and a molecular weight of 640.58 g/mol. Its IUPAC name is [14-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7,14-dioxotetradecyl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [14-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7,14-dioxotetradecyl] methyl hydrogen phosphate
• PubChem CID: 159149776
• Molecular Formula: C32H44Cl2NO6P
• Molecular Weight: 640.58 g/mol
• Exact Mass: 639.23
• IUPAC Name: [14-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7,14-dioxotetradecyl] methyl hydrogen phosphate
• SMILES: COP(=O)(O)OCCCCCCC(=O)CCCCCCC(=O)N(C)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
• InChI: InChI=1S/C32H44Cl2NO6P/c1-35(31-21-19-26(27-15-10-11-16-28(27)31)24-18-20-29(33)30(34)23-24)32(37)17-9-4-3-7-13-25(36)14-8-5-6-12-22-41-42(38,39)40-2/h10-11,15-16,18,20,23,26,31H,3-9,12-14,17,19,21-22H2,1-2H3,(H,38,39)/t26-,31-/m0/s1
• InChIKey: KJCZWXGDJIVHBC-HVNZXBJASA-N
• XLogP: 9.04
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.58
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [14-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7,14-dioxotetradecyl] methyl hydrogen phosphate?

The IUPAC name of [14-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7,14-dioxotetradecyl] methyl hydrogen phosphate (CID 159149776) is [14-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7,14-dioxotetradecyl] methyl hydrogen phosphate.

What is the SMILES notation for [14-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7,14-dioxotetradecyl] methyl hydrogen phosphate?

The canonical SMILES for [14-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7,14-dioxotetradecyl] methyl hydrogen phosphate is COP(=O)(O)OCCCCCCC(=O)CCCCCCC(=O)N(C)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.

What is the InChIKey of [14-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7,14-dioxotetradecyl] methyl hydrogen phosphate?

The InChIKey is KJCZWXGDJIVHBC-HVNZXBJASA-N. The full InChI is InChI=1S/C32H44Cl2NO6P/c1-35(31-21-19-26(27-15-10-11-16-28(27)31)24-18-20-29(33)30(34)23-24)32(37)17-9-4-3-7-13-25(36)14-8-5-6-12-22-41-42(38,39)40-2/h10-11,15-16,18,20,23,26,31H,3-9,12-14,17,19,21-22H2,1-2H3,(H,38,39)/t26-,31-/m0/s1.

What are the key properties of [14-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7,14-dioxotetradecyl] methyl hydrogen phosphate?

[14-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7,14-dioxotetradecyl] methyl hydrogen phosphate has a molecular weight of 640.58 g/mol, XLogP of 9.04, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [14-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-7,14-dioxotetradecyl] methyl hydrogen phosphate is sourced from PubChem (CID 159149776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).