1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride

C27H29ClN2OS — CID 25140221

IUPAC1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride
SMILES[Cl-].c1csc(-c2c3ccc(=[N+]4CCCCC4)cc-3oc3cc(N4CCCCC4)ccc23)c1
InChIInChI=1S/C27H29N2OS.ClH/c1-3-13-28(14-4-1)20-9-11-22-24(18-20)30-25-19-21(29-15-5-2-6-16-29)10-12-23(25)27(22)26-8-7-17-31-26;/h7-12,17-19H,1-6,13-16H2;1H/q+1;/p-1
InChIKeyFWMCYVIWSSYEFA-UHFFFAOYSA-M
MW465.06 g/mol
LogP3.22
Rot. Bonds2

About 1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride

1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride (PubChem CID 25140221) has the molecular formula C27H29ClN2OS and a molecular weight of 465.06 g/mol. Its IUPAC name is 1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride.

Molecular Properties

Compound Name1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride
PubChem CID25140221
Molecular FormulaC27H29ClN2OS
Molecular Weight465.06 g/mol
Exact Mass464.17
IUPAC Name1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride
SMILES[Cl-].c1csc(-c2c3ccc(=[N+]4CCCCC4)cc-3oc3cc(N4CCCCC4)ccc23)c1
InChIInChI=1S/C27H29N2OS.ClH/c1-3-13-28(14-4-1)20-9-11-22-24(18-20)30-25-19-21(29-15-5-2-6-16-29)10-12-23(25)27(22)26-8-7-17-31-26;/h7-12,17-19H,1-6,13-16H2;1H/q+1;/p-1
InChIKeyFWMCYVIWSSYEFA-UHFFFAOYSA-M
XLogP3.22
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.06
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride?
The IUPAC name of 1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride (CID 25140221) is 1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride.
What is the SMILES notation for 1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride?
The canonical SMILES for 1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride is [Cl-].c1csc(-c2c3ccc(=[N+]4CCCCC4)cc-3oc3cc(N4CCCCC4)ccc23)c1.
What is the InChIKey of 1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride?
The InChIKey is FWMCYVIWSSYEFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29N2OS.ClH/c1-3-13-28(14-4-1)20-9-11-22-24(18-20)30-25-19-21(29-15-5-2-6-16-29)10-12-23(25)27(22)26-8-7-17-31-26;/h7-12,17-19H,1-6,13-16H2;1H/q+1;/p-1.
What are the key properties of 1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride?
1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride has a molecular weight of 465.06 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride is sourced from PubChem (CID 25140221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).