1-methyl-1-[[(2R,4R)-2-[(1R,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium

C23H40NO2+ — CID 6556776

IUPAC1-methyl-1-[[(2R,4R)-2-[(1R,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESCC(C)=CCCC1=CC[C@@H]([C@@H]2OC[C@@H](C[N+]3(C)CCCCC3)O2)[C@H](C)C1
InChIInChI=1S/C23H40NO2/c1-18(2)9-8-10-20-11-12-22(19(3)15-20)23-25-17-21(26-23)16-24(4)13-6-5-7-14-24/h9,11,19,21-23H,5-8,10,12-17H2,1-4H3/q+1/t19-,21-,22-,23-/m1/s1
InChIKeyFSCUZZBYWCMCOK-JMJGKCIBSA-N
MW362.58 g/mol
LogP5.08
Rot. Bonds6

About 1-methyl-1-[[(2R,4R)-2-[(1R,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium

1-methyl-1-[[(2R,4R)-2-[(1R,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (PubChem CID 6556776) has the molecular formula C23H40NO2+ and a molecular weight of 362.58 g/mol. Its IUPAC name is 1-methyl-1-[[(2R,4R)-2-[(1R,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-[[(2R,4R)-2-[(1R,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
PubChem CID6556776
Molecular FormulaC23H40NO2+
Molecular Weight362.58 g/mol
Exact Mass362.31
IUPAC Name1-methyl-1-[[(2R,4R)-2-[(1R,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESCC(C)=CCCC1=CC[C@@H]([C@@H]2OC[C@@H](C[N+]3(C)CCCCC3)O2)[C@H](C)C1
InChIInChI=1S/C23H40NO2/c1-18(2)9-8-10-20-11-12-22(19(3)15-20)23-25-17-21(26-23)16-24(4)13-6-5-7-14-24/h9,11,19,21-23H,5-8,10,12-17H2,1-4H3/q+1/t19-,21-,22-,23-/m1/s1
InChIKeyFSCUZZBYWCMCOK-JMJGKCIBSA-N
XLogP5.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.58
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[(2R,4R)-2-[(1R,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The IUPAC name of 1-methyl-1-[[(2R,4R)-2-[(1R,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (CID 6556776) is 1-methyl-1-[[(2R,4R)-2-[(1R,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.
What is the SMILES notation for 1-methyl-1-[[(2R,4R)-2-[(1R,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The canonical SMILES for 1-methyl-1-[[(2R,4R)-2-[(1R,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is CC(C)=CCCC1=CC[C@@H]([C@@H]2OC[C@@H](C[N+]3(C)CCCCC3)O2)[C@H](C)C1.
What is the InChIKey of 1-methyl-1-[[(2R,4R)-2-[(1R,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The InChIKey is FSCUZZBYWCMCOK-JMJGKCIBSA-N. The full InChI is InChI=1S/C23H40NO2/c1-18(2)9-8-10-20-11-12-22(19(3)15-20)23-25-17-21(26-23)16-24(4)13-6-5-7-14-24/h9,11,19,21-23H,5-8,10,12-17H2,1-4H3/q+1/t19-,21-,22-,23-/m1/s1.
What are the key properties of 1-methyl-1-[[(2R,4R)-2-[(1R,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
1-methyl-1-[[(2R,4R)-2-[(1R,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium has a molecular weight of 362.58 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[(2R,4R)-2-[(1R,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is sourced from PubChem (CID 6556776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).