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

C40H72ClN3O2 — CID 11308339

IUPAC(2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol chloride
SMILESC[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)N3)c3[n+](c2)CCC3)CC[C@@H]1O.[Cl-]
InChIInChI=1S/C40H72N3O2.ClH/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;/h30-33,36-37,39-42,44-45H,3-29H2,1-2H3;1H/q+1;/p-1/t32-,33-,36+,37+,39-,40-;/m0./s1
InChIKeyZHYHXGNYAUJLON-JALSXGLRSA-M
MW662.49 g/mol
LogP5.03
Rot. Bonds22

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

(2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol chloride (PubChem CID 11308339) has the molecular formula C40H72ClN3O2 and a molecular weight of 662.49 g/mol. Its IUPAC name is (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol chloride.

Molecular Properties

Compound Name(2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol chloride
PubChem CID11308339
Molecular FormulaC40H72ClN3O2
Molecular Weight662.49 g/mol
Exact Mass661.53
IUPAC Name(2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol chloride
SMILESC[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)N3)c3[n+](c2)CCC3)CC[C@@H]1O.[Cl-]
InChIInChI=1S/C40H72N3O2.ClH/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;/h30-33,36-37,39-42,44-45H,3-29H2,1-2H3;1H/q+1;/p-1/t32-,33-,36+,37+,39-,40-;/m0./s1
InChIKeyZHYHXGNYAUJLON-JALSXGLRSA-M
XLogP5.03
TPSA68.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.49
LogP ≤ 55.03
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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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]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol chloride?
The IUPAC name of (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol chloride (CID 11308339) is (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol chloride.
What is the SMILES notation for (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol chloride?
The canonical SMILES for (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol chloride is C[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)N3)c3[n+](c2)CCC3)CC[C@@H]1O.[Cl-].
What is the InChIKey of (2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol chloride?
The InChIKey is ZHYHXGNYAUJLON-JALSXGLRSA-M. The full InChI is InChI=1S/C40H72N3O2.ClH/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;/h30-33,36-37,39-42,44-45H,3-29H2,1-2H3;1H/q+1;/p-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]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol chloride?
(2S,3S,6R)-6-[10-[8-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol chloride has a molecular weight of 662.49 g/mol, XLogP of 5.03, 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]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol chloride is sourced from PubChem (CID 11308339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).