(1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol

C49H64N4O5 — CID 46867952

About (1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol

(1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol (PubChem CID 46867952) has the molecular formula C49H64N4O5 and a molecular weight of 789.07 g/mol. Its IUPAC name is (1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol.

Molecular Properties

• Compound Name: (1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
• PubChem CID: 46867952
• Molecular Formula: C49H64N4O5
• Molecular Weight: 789.07 g/mol
• Exact Mass: 788.49
• IUPAC Name: (1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
• SMILES: CCCCCCCCCCCCn1cc(CN[C@@H]2[C@@H](O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
• InChI: InChI=1S/C49H64N4O5/c1-2-3-4-5-6-7-8-9-10-23-32-53-34-43(51-52-53)33-50-44-45(54)47(56-36-40-26-17-12-18-27-40)49(58-38-42-30-21-14-22-31-42)48(57-37-41-28-19-13-20-29-41)46(44)55-35-39-24-15-11-16-25-39/h11-22,24-31,34,44-50,54H,2-10,23,32-33,35-38H2,1H3/t44-,45-,46+,47+,48-,49-/m1/s1
• InChIKey: WEWPAWJRTYYBRW-SEEGCCMJSA-N
• XLogP: 9.37
• TPSA: 99.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.07
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?

The IUPAC name of (1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol (CID 46867952) is (1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol.

What is the SMILES notation for (1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?

The canonical SMILES for (1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol is CCCCCCCCCCCCn1cc(CN[C@@H]2[C@@H](O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1.

What is the InChIKey of (1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?

The InChIKey is WEWPAWJRTYYBRW-SEEGCCMJSA-N. The full InChI is InChI=1S/C49H64N4O5/c1-2-3-4-5-6-7-8-9-10-23-32-53-34-43(51-52-53)33-50-44-45(54)47(56-36-40-26-17-12-18-27-40)49(58-38-42-30-21-14-22-31-42)48(57-37-41-28-19-13-20-29-41)46(44)55-35-39-24-15-11-16-25-39/h11-22,24-31,34,44-50,54H,2-10,23,32-33,35-38H2,1H3/t44-,45-,46+,47+,48-,49-/m1/s1.

What are the key properties of (1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?

(1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol has a molecular weight of 789.07 g/mol, XLogP of 9.37, 26 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol is sourced from PubChem (CID 46867952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).