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

C40H70N3O2+ — CID 11444990

IUPAC(2S,6R)-6-[10-[6-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-one
SMILESC[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)N3)c[n+]3c2CCC3)CCC1=O
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/h30-33,36-37,39,41-42,44H,3-29H2,1-2H3/q+1/t32-,33-,36+,37+,39-/m0/s1
InChIKeyUSTUVIJKSWZFDN-OLAFMAGWSA-N
MW625.02 g/mol
LogP8.24
Rot. Bonds22

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

(2S,6R)-6-[10-[6-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-one (PubChem CID 11444990) has the molecular formula C40H70N3O2+ and a molecular weight of 625.02 g/mol. Its IUPAC name is (2S,6R)-6-[10-[6-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-one.

Molecular Properties

Compound Name(2S,6R)-6-[10-[6-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-one
PubChem CID11444990
Molecular FormulaC40H70N3O2+
Molecular Weight625.02 g/mol
Exact Mass624.55
IUPAC Name(2S,6R)-6-[10-[6-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-one
SMILESC[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)N3)c[n+]3c2CCC3)CCC1=O
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/h30-33,36-37,39,41-42,44H,3-29H2,1-2H3/q+1/t32-,33-,36+,37+,39-/m0/s1
InChIKeyUSTUVIJKSWZFDN-OLAFMAGWSA-N
XLogP8.24
TPSA65.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 58.24
H-Bond Donors ≤ 53
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,6R)-6-[10-[6-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-one?
The IUPAC name of (2S,6R)-6-[10-[6-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-one (CID 11444990) is (2S,6R)-6-[10-[6-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-one.
What is the SMILES notation for (2S,6R)-6-[10-[6-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-one?
The canonical SMILES for (2S,6R)-6-[10-[6-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-one is C[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)N3)c[n+]3c2CCC3)CCC1=O.
What is the InChIKey of (2S,6R)-6-[10-[6-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-one?
The InChIKey is USTUVIJKSWZFDN-OLAFMAGWSA-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/h30-33,36-37,39,41-42,44H,3-29H2,1-2H3/q+1/t32-,33-,36+,37+,39-/m0/s1.
What are the key properties of (2S,6R)-6-[10-[6-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-one?
(2S,6R)-6-[10-[6-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-one has a molecular weight of 625.02 g/mol, XLogP of 8.24, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-[10-[6-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-one is sourced from PubChem (CID 11444990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).