[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium

C21H35N4O3S+ — CID 8995347

IUPAC[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
SMILESCCN(C(=O)C[NH+](C)Cc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C)C1=CCCCC1
InChIInChI=1S/C21H34N4O3S/c1-5-24(18-9-7-6-8-10-18)21(26)14-23(4)13-20-16(2)22-25(17(20)3)19-11-12-29(27,28)15-19/h9,19H,5-8,10-15H2,1-4H3/p+1/t19-/m0/s1
InChIKeyMEFFVQDNRYHTFB-IBGZPJMESA-O
MW423.60 g/mol
LogP1.18
Rot. Bonds7

About [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium

[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium (PubChem CID 8995347) has the molecular formula C21H35N4O3S+ and a molecular weight of 423.60 g/mol. Its IUPAC name is [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium.

Molecular Properties

Compound Name[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
PubChem CID8995347
Molecular FormulaC21H35N4O3S+
Molecular Weight423.60 g/mol
Exact Mass423.24
IUPAC Name[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
SMILESCCN(C(=O)C[NH+](C)Cc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C)C1=CCCCC1
InChIInChI=1S/C21H34N4O3S/c1-5-24(18-9-7-6-8-10-18)21(26)14-23(4)13-20-16(2)22-25(17(20)3)19-11-12-29(27,28)15-19/h9,19H,5-8,10-15H2,1-4H3/p+1/t19-/m0/s1
InChIKeyMEFFVQDNRYHTFB-IBGZPJMESA-O
XLogP1.18
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
The IUPAC name of [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium (CID 8995347) is [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium.
What is the SMILES notation for [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
The canonical SMILES for [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium is CCN(C(=O)C[NH+](C)Cc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C)C1=CCCCC1.
What is the InChIKey of [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
The InChIKey is MEFFVQDNRYHTFB-IBGZPJMESA-O. The full InChI is InChI=1S/C21H34N4O3S/c1-5-24(18-9-7-6-8-10-18)21(26)14-23(4)13-20-16(2)22-25(17(20)3)19-11-12-29(27,28)15-19/h9,19H,5-8,10-15H2,1-4H3/p+1/t19-/m0/s1.
What are the key properties of [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium has a molecular weight of 423.60 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium is sourced from PubChem (CID 8995347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).