1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine-1,4-diium

C16H30N2+2 — CID 6942999

IUPAC1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine-1,4-diium
SMILESC=C(C)[C@@H]1CC=C(C[NH+]2CC[NH+](CC)CC2)CC1
InChIInChI=1S/C16H28N2/c1-4-17-9-11-18(12-10-17)13-15-5-7-16(8-6-15)14(2)3/h5,16H,2,4,6-13H2,1,3H3/p+2/t16-/m1/s1
InChIKeyKOOXMLAKMQBXGW-MRXNPFEDSA-P
MW250.43 g/mol
LogP0.09
Rot. Bonds4

About 1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine-1,4-diium

1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine-1,4-diium (PubChem CID 6942999) has the molecular formula C16H30N2+2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine-1,4-diium
PubChem CID6942999
Molecular FormulaC16H30N2+2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine-1,4-diium
SMILESC=C(C)[C@@H]1CC=C(C[NH+]2CC[NH+](CC)CC2)CC1
InChIInChI=1S/C16H28N2/c1-4-17-9-11-18(12-10-17)13-15-5-7-16(8-6-15)14(2)3/h5,16H,2,4,6-13H2,1,3H3/p+2/t16-/m1/s1
InChIKeyKOOXMLAKMQBXGW-MRXNPFEDSA-P
XLogP0.09
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine-1,4-diium with MolForge

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Related Compounds

1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 7440853
3-(4-prop-1-en-2-ylcyclohexen-1-yl)propan-1-ol
CID 15222644
1-(methylsulfanylmethyl)-4-prop-1-en-2-ylcyclohexene
CID 71343459
(4-prop-1-en-2-ylcyclohexen-1-yl)methanesulfonic acid
CID 118596934
1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine
CID 782854
3-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propanoic acid
CID 10583976
2-methyl-4-(4-prop-1-en-2-ylcyclohexen-1-yl)butan-2-ol
CID 141352252
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl nitrite
CID 162522511
1-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine
CID 782801
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate
CID 101320060
ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene
CID 67811623
2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl prop-2-enoate
CID 102248268

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine-1,4-diium?
The IUPAC name of 1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine-1,4-diium (CID 6942999) is 1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine-1,4-diium?
The canonical SMILES for 1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine-1,4-diium is C=C(C)[C@@H]1CC=C(C[NH+]2CC[NH+](CC)CC2)CC1.
What is the InChIKey of 1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine-1,4-diium?
The InChIKey is KOOXMLAKMQBXGW-MRXNPFEDSA-P. The full InChI is InChI=1S/C16H28N2/c1-4-17-9-11-18(12-10-17)13-15-5-7-16(8-6-15)14(2)3/h5,16H,2,4,6-13H2,1,3H3/p+2/t16-/m1/s1.
What are the key properties of 1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine-1,4-diium?
1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine-1,4-diium has a molecular weight of 250.43 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine-1,4-diium is sourced from PubChem (CID 6942999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).