(2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol

C40H70N3O2+ — CID 102153657

IUPAC(2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol
SMILESC[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)N3)c3[n+](c2)C=CC3)CC[C@@H]1O
InChIInChI=1S/C40H70N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h19,29-33,36-37,39-42,44-45H,3-18,20-28H2,1-2H3/q+1/t32-,33-,36+,37+,39-,40-/m0/s1
InChIKeySFBFDBHDXRHQBC-RLXANGJBSA-N
MW625.02 g/mol
LogP8.11
Rot. Bonds22

About (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol

(2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol (PubChem CID 102153657) has the molecular formula C40H70N3O2+ and a molecular weight of 625.02 g/mol. Its IUPAC name is (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol.

Molecular Properties

Compound Name(2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol
PubChem CID102153657
Molecular FormulaC40H70N3O2+
Molecular Weight625.02 g/mol
Exact Mass624.55
IUPAC Name(2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol
SMILESC[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)N3)c3[n+](c2)C=CC3)CC[C@@H]1O
InChIInChI=1S/C40H70N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h19,29-33,36-37,39-42,44-45H,3-18,20-28H2,1-2H3/q+1/t32-,33-,36+,37+,39-,40-/m0/s1
InChIKeySFBFDBHDXRHQBC-RLXANGJBSA-N
XLogP8.11
TPSA68.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 58.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,6S)-6-[10-[8-[10-[(2S,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol
CID 14335265
6-[10-[8-[10-(5-hydroxy-6-methylpiperidin-2-yl)decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol
CID 14335261
(2S,3S,6R)-6-(12-hydroxydodecyl)-2-methylpiperidin-3-ol
CID 100961122
(2R,3R,6S)-6-[(10S)-10-hydroxydodecyl]-2-methylpiperidin-3-ol
CID 162990580
(2S,3S,6R)-2-methyl-6-propylpiperidin-3-ol
CID 11790065
12-[(2S,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecan-2-one
CID 11130276
(2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride
CID 25207978
(Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal
CID 11226973
(2S,5R)-2-hexyl-5-nonylpyrrolidine
CID 163001890
(2S,5R)-2-methyl-5-pentadecylpyrrolidine
CID 15722672
(2S,5S)-2-methyl-5-nonylpyrrolidine
CID 15722669
(2R,5S)-2,5-dipentylpyrrolidine
CID 15831903

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol?
The IUPAC name of (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol (CID 102153657) is (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol.
What is the SMILES notation for (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol?
The canonical SMILES for (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol is C[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)N3)c3[n+](c2)C=CC3)CC[C@@H]1O.
What is the InChIKey of (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol?
The InChIKey is SFBFDBHDXRHQBC-RLXANGJBSA-N. The full InChI is InChI=1S/C40H70N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h19,29-33,36-37,39-42,44-45H,3-18,20-28H2,1-2H3/q+1/t32-,33-,36+,37+,39-,40-/m0/s1.
What are the key properties of (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol?
(2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol has a molecular weight of 625.02 g/mol, XLogP of 8.11, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol is sourced from PubChem (CID 102153657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).