1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid

C19H31N2O3+ — CID 66856194

IUPAC1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid
SMILESCC1=C(C=CC(=O)N2CCC[N+](C)(C(=O)O)CC2)C(C)(C)CCC1
InChIInChI=1S/C19H30N2O3/c1-15-7-5-10-19(2,3)16(15)8-9-17(22)20-11-6-13-21(4,14-12-20)18(23)24/h8-9H,5-7,10-14H2,1-4H3/p+1
InChIKeyVYOBDENNSAUNCH-UHFFFAOYSA-O
MW335.47 g/mol
LogP3.43
Rot. Bonds2

About 1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid

1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid (PubChem CID 66856194) has the molecular formula C19H31N2O3+ and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid
PubChem CID66856194
Molecular FormulaC19H31N2O3+
Molecular Weight335.47 g/mol
Exact Mass335.23
IUPAC Name1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid
SMILESCC1=C(C=CC(=O)N2CCC[N+](C)(C(=O)O)CC2)C(C)(C)CCC1
InChIInChI=1S/C19H30N2O3/c1-15-7-5-10-19(2,3)16(15)8-9-17(22)20-11-6-13-21(4,14-12-20)18(23)24/h8-9H,5-7,10-14H2,1-4H3/p+1
InChIKeyVYOBDENNSAUNCH-UHFFFAOYSA-O
XLogP3.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid with MolForge

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Related Compounds

(E)-1-piperazin-1-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66857183
(E)-1-(4-propylpiperazin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66857276
N-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
CID 66856024
tert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 90710499
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
(E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66855972
[1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid
CID 75307497
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
(E)-3-(3,3-dideuterio-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one
CID 87180865
[(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate
CID 66857335
2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
CID 91300019
(1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 44591382

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid?
The IUPAC name of 1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid (CID 66856194) is 1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid?
The canonical SMILES for 1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid is CC1=C(C=CC(=O)N2CCC[N+](C)(C(=O)O)CC2)C(C)(C)CCC1.
What is the InChIKey of 1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid?
The InChIKey is VYOBDENNSAUNCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30N2O3/c1-15-7-5-10-19(2,3)16(15)8-9-17(22)20-11-6-13-21(4,14-12-20)18(23)24/h8-9H,5-7,10-14H2,1-4H3/p+1.
What are the key properties of 1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid?
1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid has a molecular weight of 335.47 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid is sourced from PubChem (CID 66856194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).