3-chloro-4-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]methyl]quinoline

C20H28ClN3O+2 — CID 9440593

IUPAC3-chloro-4-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]methyl]quinoline
SMILESCc1c(Cl)c(C[NH+]2CC[NH+](C[C@@H]3CCCO3)CC2)nc2ccccc12
InChIInChI=1S/C20H26ClN3O/c1-15-17-6-2-3-7-18(17)22-19(20(15)21)14-24-10-8-23(9-11-24)13-16-5-4-12-25-16/h2-3,6-7,16H,4-5,8-14H2,1H3/p+2/t16-/m0/s1
InChIKeyXLPQDFJDCSHWOV-INIZCTEOSA-P
MW361.92 g/mol
LogP0.66
Rot. Bonds4

About 3-chloro-4-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]methyl]quinoline

3-chloro-4-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]methyl]quinoline (PubChem CID 9440593) has the molecular formula C20H28ClN3O+2 and a molecular weight of 361.92 g/mol. Its IUPAC name is 3-chloro-4-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]methyl]quinoline.

Molecular Properties

Compound Name3-chloro-4-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]methyl]quinoline
PubChem CID9440593
Molecular FormulaC20H28ClN3O+2
Molecular Weight361.92 g/mol
Exact Mass361.19
IUPAC Name3-chloro-4-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]methyl]quinoline
SMILESCc1c(Cl)c(C[NH+]2CC[NH+](C[C@@H]3CCCO3)CC2)nc2ccccc12
InChIInChI=1S/C20H26ClN3O/c1-15-17-6-2-3-7-18(17)22-19(20(15)21)14-24-10-8-23(9-11-24)13-16-5-4-12-25-16/h2-3,6-7,16H,4-5,8-14H2,1H3/p+2/t16-/m0/s1
InChIKeyXLPQDFJDCSHWOV-INIZCTEOSA-P
XLogP0.66
TPSA31.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.92
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]methyl]quinoline?
The IUPAC name of 3-chloro-4-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]methyl]quinoline (CID 9440593) is 3-chloro-4-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]methyl]quinoline.
What is the SMILES notation for 3-chloro-4-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]methyl]quinoline?
The canonical SMILES for 3-chloro-4-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]methyl]quinoline is Cc1c(Cl)c(C[NH+]2CC[NH+](C[C@@H]3CCCO3)CC2)nc2ccccc12.
What is the InChIKey of 3-chloro-4-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]methyl]quinoline?
The InChIKey is XLPQDFJDCSHWOV-INIZCTEOSA-P. The full InChI is InChI=1S/C20H26ClN3O/c1-15-17-6-2-3-7-18(17)22-19(20(15)21)14-24-10-8-23(9-11-24)13-16-5-4-12-25-16/h2-3,6-7,16H,4-5,8-14H2,1H3/p+2/t16-/m0/s1.
What are the key properties of 3-chloro-4-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]methyl]quinoline?
3-chloro-4-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]methyl]quinoline has a molecular weight of 361.92 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]methyl]quinoline is sourced from PubChem (CID 9440593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).