1-methylidene-4-[[(3S)-3-propylpyrrolidin-1-yl]methyl]piperidin-1-ium

C14H27N2+ — CID 165137979

IUPAC1-methylidene-4-[[(3S)-3-propylpyrrolidin-1-yl]methyl]piperidin-1-ium
SMILESC=[N+]1CCC(CN2CC[C@H](CCC)C2)CC1
InChIInChI=1S/C14H27N2/c1-3-4-13-7-10-16(11-13)12-14-5-8-15(2)9-6-14/h13-14H,2-12H2,1H3/q+1/t13-/m0/s1
InChIKeyLKIDRQDAZNXODH-ZDUSSCGKSA-N
MW223.38 g/mol
LogP2.23
Rot. Bonds4

About 1-methylidene-4-[[(3S)-3-propylpyrrolidin-1-yl]methyl]piperidin-1-ium

1-methylidene-4-[[(3S)-3-propylpyrrolidin-1-yl]methyl]piperidin-1-ium (PubChem CID 165137979) has the molecular formula C14H27N2+ and a molecular weight of 223.38 g/mol. Its IUPAC name is 1-methylidene-4-[[(3S)-3-propylpyrrolidin-1-yl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-methylidene-4-[[(3S)-3-propylpyrrolidin-1-yl]methyl]piperidin-1-ium
PubChem CID165137979
Molecular FormulaC14H27N2+
Molecular Weight223.38 g/mol
Exact Mass223.22
IUPAC Name1-methylidene-4-[[(3S)-3-propylpyrrolidin-1-yl]methyl]piperidin-1-ium
SMILESC=[N+]1CCC(CN2CC[C@H](CCC)C2)CC1
InChIInChI=1S/C14H27N2/c1-3-4-13-7-10-16(11-13)12-14-5-8-15(2)9-6-14/h13-14H,2-12H2,1H3/q+1/t13-/m0/s1
InChIKeyLKIDRQDAZNXODH-ZDUSSCGKSA-N
XLogP2.23
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclobutylmethyl)-3-propylpyrrolidine;ethane
CID 169242088
1-ethyl-3-propylpyrrolidine;hydrochloride
CID 175849509
1-(cyclohexylmethyl)-4-propylazepane
CID 70936958
2-methyl-4-[(3-propylpyrrolidin-1-yl)methyl]piperidine
CID 106741189
4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one
CID 113418812
3-propyl-1-prop-2-ynylpyrrolidine
CID 115667587
1-octyl-3-propylpyrrolidine;hydrochloride
CID 175874915
1-[(1-ethylpiperidin-4-yl)methyl]-3-propyl-1,4-diazepane
CID 64949336
cis-(1R,2S)-2-[(3-propylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride
CID 141194202
ethyl 2-(3-propylpyrrolidin-1-yl)acetate
CID 115667565
3-(2-bromoethyl)-1-(cyclobutylmethyl)pyrrolidine
CID 114800298
1-(cyclobutylmethyl)-3-ethylpiperidine
CID 143174975

Frequently Asked Questions

What is the IUPAC name of 1-methylidene-4-[[(3S)-3-propylpyrrolidin-1-yl]methyl]piperidin-1-ium?
The IUPAC name of 1-methylidene-4-[[(3S)-3-propylpyrrolidin-1-yl]methyl]piperidin-1-ium (CID 165137979) is 1-methylidene-4-[[(3S)-3-propylpyrrolidin-1-yl]methyl]piperidin-1-ium.
What is the SMILES notation for 1-methylidene-4-[[(3S)-3-propylpyrrolidin-1-yl]methyl]piperidin-1-ium?
The canonical SMILES for 1-methylidene-4-[[(3S)-3-propylpyrrolidin-1-yl]methyl]piperidin-1-ium is C=[N+]1CCC(CN2CC[C@H](CCC)C2)CC1.
What is the InChIKey of 1-methylidene-4-[[(3S)-3-propylpyrrolidin-1-yl]methyl]piperidin-1-ium?
The InChIKey is LKIDRQDAZNXODH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H27N2/c1-3-4-13-7-10-16(11-13)12-14-5-8-15(2)9-6-14/h13-14H,2-12H2,1H3/q+1/t13-/m0/s1.
What are the key properties of 1-methylidene-4-[[(3S)-3-propylpyrrolidin-1-yl]methyl]piperidin-1-ium?
1-methylidene-4-[[(3S)-3-propylpyrrolidin-1-yl]methyl]piperidin-1-ium has a molecular weight of 223.38 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-4-[[(3S)-3-propylpyrrolidin-1-yl]methyl]piperidin-1-ium is sourced from PubChem (CID 165137979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).