(2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol chloride

C39H68ClN3O2 — CID 44575950

IUPAC(2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol chloride
SMILESC[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)N3)c[n+]3c2C=CC3)CC[C@@H]1O.[Cl-]
InChIInChI=1S/C39H68N3O2.ClH/c1-31-38(43)26-24-35(40-31)21-16-12-8-4-3-7-11-15-20-34-29-33(30-42-28-18-23-37(34)42)19-14-10-6-5-9-13-17-22-36-25-27-39(44)32(2)41-36;/h18,23,29-32,35-36,38-41,43-44H,3-17,19-22,24-28H2,1-2H3;1H/q+1;/p-1/t31-,32-,35+,36+,38-,39-;/m0./s1
InChIKeyHBBJLBHNNFGJHX-QBUFYUKLSA-M
MW646.45 g/mol
LogP4.72
Rot. Bonds21

About (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol chloride

(2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol chloride (PubChem CID 44575950) has the molecular formula C39H68ClN3O2 and a molecular weight of 646.45 g/mol. Its IUPAC name is (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol chloride.

Molecular Properties

Compound Name(2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol chloride
PubChem CID44575950
Molecular FormulaC39H68ClN3O2
Molecular Weight646.45 g/mol
Exact Mass645.50
IUPAC Name(2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol chloride
SMILESC[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)N3)c[n+]3c2C=CC3)CC[C@@H]1O.[Cl-]
InChIInChI=1S/C39H68N3O2.ClH/c1-31-38(43)26-24-35(40-31)21-16-12-8-4-3-7-11-15-20-34-29-33(30-42-28-18-23-37(34)42)19-14-10-6-5-9-13-17-22-36-25-27-39(44)32(2)41-36;/h18,23,29-32,35-36,38-41,43-44H,3-17,19-22,24-28H2,1-2H3;1H/q+1;/p-1/t31-,32-,35+,36+,38-,39-;/m0./s1
InChIKeyHBBJLBHNNFGJHX-QBUFYUKLSA-M
XLogP4.72
TPSA68.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.45
LogP ≤ 54.72
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-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol chloride?
The IUPAC name of (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol chloride (CID 44575950) is (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol chloride.
What is the SMILES notation for (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol chloride?
The canonical SMILES for (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol chloride is C[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)N3)c[n+]3c2C=CC3)CC[C@@H]1O.[Cl-].
What is the InChIKey of (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol chloride?
The InChIKey is HBBJLBHNNFGJHX-QBUFYUKLSA-M. The full InChI is InChI=1S/C39H68N3O2.ClH/c1-31-38(43)26-24-35(40-31)21-16-12-8-4-3-7-11-15-20-34-29-33(30-42-28-18-23-37(34)42)19-14-10-6-5-9-13-17-22-36-25-27-39(44)32(2)41-36;/h18,23,29-32,35-36,38-41,43-44H,3-17,19-22,24-28H2,1-2H3;1H/q+1;/p-1/t31-,32-,35+,36+,38-,39-;/m0./s1.
What are the key properties of (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol chloride?
(2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol chloride has a molecular weight of 646.45 g/mol, XLogP of 4.72, 21 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-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol chloride is sourced from PubChem (CID 44575950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).