methyl-(1-methylpiperidin-1-ium-4-yl)-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]azanium

C17H32N2+2 — CID 7074496

IUPACmethyl-(1-methylpiperidin-1-ium-4-yl)-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]azanium
SMILESC=C(C)[C@@H]1CC=C(C[NH+](C)C2CC[NH+](C)CC2)CC1
InChIInChI=1S/C17H30N2/c1-14(2)16-7-5-15(6-8-16)13-19(4)17-9-11-18(3)12-10-17/h5,16-17H,1,6-13H2,2-4H3/p+2/t16-/m1/s1
InChIKeyDYWGCMXMWDNRNI-MRXNPFEDSA-P
MW264.46 g/mol
LogP0.48
Rot. Bonds4

About methyl-(1-methylpiperidin-1-ium-4-yl)-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]azanium

methyl-(1-methylpiperidin-1-ium-4-yl)-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]azanium (PubChem CID 7074496) has the molecular formula C17H32N2+2 and a molecular weight of 264.46 g/mol. Its IUPAC name is methyl-(1-methylpiperidin-1-ium-4-yl)-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]azanium.

Molecular Properties

Compound Namemethyl-(1-methylpiperidin-1-ium-4-yl)-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]azanium
PubChem CID7074496
Molecular FormulaC17H32N2+2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC Namemethyl-(1-methylpiperidin-1-ium-4-yl)-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]azanium
SMILESC=C(C)[C@@H]1CC=C(C[NH+](C)C2CC[NH+](C)CC2)CC1
InChIInChI=1S/C17H30N2/c1-14(2)16-7-5-15(6-8-16)13-19(4)17-9-11-18(3)12-10-17/h5,16-17H,1,6-13H2,2-4H3/p+2/t16-/m1/s1
InChIKeyDYWGCMXMWDNRNI-MRXNPFEDSA-P
XLogP0.48
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze methyl-(1-methylpiperidin-1-ium-4-yl)-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]azanium with MolForge

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Related Compounds

N,N-dimethyl-N'-{[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl}propane-1,3-diamine
CID 2855628
Hexadiline
CID 219119
1-piperidineethanamine, N-[(2E)-3,7-dimethyl-2,6-octadienyl]-2-ethyl-
CID 6482274
1-(Cyclohex-3-en-1-ylmethyl)piperidin-4-amine
CID 53407205
2-(piperazin-1-yl)-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine
CID 2867167
N-[(4-isopropenyl-1-cyclohexen-1-yl)methyl]-N,1-dimethyl-4-piperidinamine
CID 6456299
N-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexylpentan-2-amine
CID 172469915
Pyridine, 1,2,3,6-tetrahydro-4-(4-piperidinyl)-
CID 5231471
(2E)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]-3,7-dimethyl-octa-2,6-dien-1-amine
CID 16076554
N-[[4-[(cyclohexylamino)methyl]cyclohex-3-en-1-yl]methyl]cyclohexanamine
CID 102745
1-[(Cyclohex-1-en-1-yl)methyl]piperidin-4-amine
CID 86678245
1-[(2Z,3Z,6E,7Z)-4-cyclopropyl-6-(fluoromethylidene)-5-methyl-2-pentan-2-ylidenenona-3,7-dienyl]-N-methylpiperidin-4-amine
CID 134593997

Frequently Asked Questions

What is the IUPAC name of methyl-(1-methylpiperidin-1-ium-4-yl)-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]azanium?
The IUPAC name of methyl-(1-methylpiperidin-1-ium-4-yl)-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]azanium (CID 7074496) is methyl-(1-methylpiperidin-1-ium-4-yl)-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]azanium.
What is the SMILES notation for methyl-(1-methylpiperidin-1-ium-4-yl)-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]azanium?
The canonical SMILES for methyl-(1-methylpiperidin-1-ium-4-yl)-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]azanium is C=C(C)[C@@H]1CC=C(C[NH+](C)C2CC[NH+](C)CC2)CC1.
What is the InChIKey of methyl-(1-methylpiperidin-1-ium-4-yl)-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]azanium?
The InChIKey is DYWGCMXMWDNRNI-MRXNPFEDSA-P. The full InChI is InChI=1S/C17H30N2/c1-14(2)16-7-5-15(6-8-16)13-19(4)17-9-11-18(3)12-10-17/h5,16-17H,1,6-13H2,2-4H3/p+2/t16-/m1/s1.
What are the key properties of methyl-(1-methylpiperidin-1-ium-4-yl)-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]azanium?
methyl-(1-methylpiperidin-1-ium-4-yl)-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]azanium has a molecular weight of 264.46 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(1-methylpiperidin-1-ium-4-yl)-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]azanium is sourced from PubChem (CID 7074496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).