(2R,3S,4S,5R)-1,6-diphenyl-3,4-bis(1-trimethylsilylethoxymethoxy)hexane-2,5-diamine

C30H52N2O4Si2 — CID 70057737

IUPAC(2R,3S,4S,5R)-1,6-diphenyl-3,4-bis(1-trimethylsilylethoxymethoxy)hexane-2,5-diamine
SMILESCC(OCO[C@H]([C@@H](OCOC(C)[Si](C)(C)C)[C@H](N)Cc1ccccc1)[C@H](N)Cc1ccccc1)[Si](C)(C)C
InChIInChI=1S/C30H52N2O4Si2/c1-23(37(3,4)5)33-21-35-29(27(31)19-25-15-11-9-12-16-25)30(36-22-34-24(2)38(6,7)8)28(32)20-26-17-13-10-14-18-26/h9-18,23-24,27-30H,19-22,31-32H2,1-8H3/t23?,24?,27-,28-,29+,30+/m1/s1
InChIKeyITEUKMMSFGFXRP-RNKQMKKOSA-N
MW560.93 g/mol
LogP5.38
Rot. Bonds17

About (2R,3S,4S,5R)-1,6-diphenyl-3,4-bis(1-trimethylsilylethoxymethoxy)hexane-2,5-diamine

(2R,3S,4S,5R)-1,6-diphenyl-3,4-bis(1-trimethylsilylethoxymethoxy)hexane-2,5-diamine (PubChem CID 70057737) has the molecular formula C30H52N2O4Si2 and a molecular weight of 560.93 g/mol. Its IUPAC name is (2R,3S,4S,5R)-1,6-diphenyl-3,4-bis(1-trimethylsilylethoxymethoxy)hexane-2,5-diamine.

Molecular Properties

Compound Name(2R,3S,4S,5R)-1,6-diphenyl-3,4-bis(1-trimethylsilylethoxymethoxy)hexane-2,5-diamine
PubChem CID70057737
Molecular FormulaC30H52N2O4Si2
Molecular Weight560.93 g/mol
Exact Mass560.35
IUPAC Name(2R,3S,4S,5R)-1,6-diphenyl-3,4-bis(1-trimethylsilylethoxymethoxy)hexane-2,5-diamine
SMILESCC(OCO[C@H]([C@@H](OCOC(C)[Si](C)(C)C)[C@H](N)Cc1ccccc1)[C@H](N)Cc1ccccc1)[Si](C)(C)C
InChIInChI=1S/C30H52N2O4Si2/c1-23(37(3,4)5)33-21-35-29(27(31)19-25-15-11-9-12-16-25)30(36-22-34-24(2)38(6,7)8)28(32)20-26-17-13-10-14-18-26/h9-18,23-24,27-30H,19-22,31-32H2,1-8H3/t23?,24?,27-,28-,29+,30+/m1/s1
InChIKeyITEUKMMSFGFXRP-RNKQMKKOSA-N
XLogP5.38
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.93
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-1,6-diphenyl-3,4-bis(1-trimethylsilylethoxymethoxy)hexane-2,5-diamine?
The IUPAC name of (2R,3S,4S,5R)-1,6-diphenyl-3,4-bis(1-trimethylsilylethoxymethoxy)hexane-2,5-diamine (CID 70057737) is (2R,3S,4S,5R)-1,6-diphenyl-3,4-bis(1-trimethylsilylethoxymethoxy)hexane-2,5-diamine.
What is the SMILES notation for (2R,3S,4S,5R)-1,6-diphenyl-3,4-bis(1-trimethylsilylethoxymethoxy)hexane-2,5-diamine?
The canonical SMILES for (2R,3S,4S,5R)-1,6-diphenyl-3,4-bis(1-trimethylsilylethoxymethoxy)hexane-2,5-diamine is CC(OCO[C@H]([C@@H](OCOC(C)[Si](C)(C)C)[C@H](N)Cc1ccccc1)[C@H](N)Cc1ccccc1)[Si](C)(C)C.
What is the InChIKey of (2R,3S,4S,5R)-1,6-diphenyl-3,4-bis(1-trimethylsilylethoxymethoxy)hexane-2,5-diamine?
The InChIKey is ITEUKMMSFGFXRP-RNKQMKKOSA-N. The full InChI is InChI=1S/C30H52N2O4Si2/c1-23(37(3,4)5)33-21-35-29(27(31)19-25-15-11-9-12-16-25)30(36-22-34-24(2)38(6,7)8)28(32)20-26-17-13-10-14-18-26/h9-18,23-24,27-30H,19-22,31-32H2,1-8H3/t23?,24?,27-,28-,29+,30+/m1/s1.
What are the key properties of (2R,3S,4S,5R)-1,6-diphenyl-3,4-bis(1-trimethylsilylethoxymethoxy)hexane-2,5-diamine?
(2R,3S,4S,5R)-1,6-diphenyl-3,4-bis(1-trimethylsilylethoxymethoxy)hexane-2,5-diamine has a molecular weight of 560.93 g/mol, XLogP of 5.38, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-1,6-diphenyl-3,4-bis(1-trimethylsilylethoxymethoxy)hexane-2,5-diamine is sourced from PubChem (CID 70057737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).