1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3,7,11-trimethyldodecane-2,3-diol

C33H51NO3 — CID 139677212

IUPAC1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3,7,11-trimethyldodecane-2,3-diol
SMILESCC(C)CCCC(C)CCCC(C)(O)C(O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H51NO3/c1-26(2)13-11-14-27(3)15-12-22-32(4,36)31(35)25-34-23-20-30(21-24-34)33(37,28-16-7-5-8-17-28)29-18-9-6-10-19-29/h5-10,16-19,26-27,30-31,35-37H,11-15,20-25H2,1-4H3
InChIKeyPWWCAGVGXNUECM-UHFFFAOYSA-N
MW509.78 g/mol
LogP6.38
Rot. Bonds14

About 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3,7,11-trimethyldodecane-2,3-diol

1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3,7,11-trimethyldodecane-2,3-diol (PubChem CID 139677212) has the molecular formula C33H51NO3 and a molecular weight of 509.78 g/mol. Its IUPAC name is 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3,7,11-trimethyldodecane-2,3-diol.

Molecular Properties

Compound Name1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3,7,11-trimethyldodecane-2,3-diol
PubChem CID139677212
Molecular FormulaC33H51NO3
Molecular Weight509.78 g/mol
Exact Mass509.39
IUPAC Name1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3,7,11-trimethyldodecane-2,3-diol
SMILESCC(C)CCCC(C)CCCC(C)(O)C(O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H51NO3/c1-26(2)13-11-14-27(3)15-12-22-32(4,36)31(35)25-34-23-20-30(21-24-34)33(37,28-16-7-5-8-17-28)29-18-9-6-10-19-29/h5-10,16-19,26-27,30-31,35-37H,11-15,20-25H2,1-4H3
InChIKeyPWWCAGVGXNUECM-UHFFFAOYSA-N
XLogP6.38
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.78
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3,7,11-trimethyldodecane-2,3-diol?
The IUPAC name of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3,7,11-trimethyldodecane-2,3-diol (CID 139677212) is 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3,7,11-trimethyldodecane-2,3-diol.
What is the SMILES notation for 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3,7,11-trimethyldodecane-2,3-diol?
The canonical SMILES for 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3,7,11-trimethyldodecane-2,3-diol is CC(C)CCCC(C)CCCC(C)(O)C(O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3,7,11-trimethyldodecane-2,3-diol?
The InChIKey is PWWCAGVGXNUECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51NO3/c1-26(2)13-11-14-27(3)15-12-22-32(4,36)31(35)25-34-23-20-30(21-24-34)33(37,28-16-7-5-8-17-28)29-18-9-6-10-19-29/h5-10,16-19,26-27,30-31,35-37H,11-15,20-25H2,1-4H3.
What are the key properties of 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3,7,11-trimethyldodecane-2,3-diol?
1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3,7,11-trimethyldodecane-2,3-diol has a molecular weight of 509.78 g/mol, XLogP of 6.38, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-3,7,11-trimethyldodecane-2,3-diol is sourced from PubChem (CID 139677212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).