(2Z)-4-ethyl-2-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-methylpropylidene]-3,5-dimethylpyrrole;hydrochloride

C20H31ClN2 — CID 42599298

IUPAC(2Z)-4-ethyl-2-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-methylpropylidene]-3,5-dimethylpyrrole;hydrochloride
SMILESCCC1=C(C)/C(=C(/c2[nH]c(C)c(CC)c2C)C(C)C)N=C1C.Cl
InChIInChI=1S/C20H30N2.ClH/c1-9-16-12(5)19(21-14(16)7)18(11(3)4)20-13(6)17(10-2)15(8)22-20;/h11,21H,9-10H2,1-8H3;1H/b20-18-;
InChIKeyGUNIGIHTCHOJNO-GQQUDWLYSA-N
MW334.94 g/mol
LogP6.18
Rot. Bonds4

About (2Z)-4-ethyl-2-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-methylpropylidene]-3,5-dimethylpyrrole;hydrochloride

(2Z)-4-ethyl-2-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-methylpropylidene]-3,5-dimethylpyrrole;hydrochloride (PubChem CID 42599298) has the molecular formula C20H31ClN2 and a molecular weight of 334.94 g/mol. Its IUPAC name is (2Z)-4-ethyl-2-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-methylpropylidene]-3,5-dimethylpyrrole;hydrochloride.

Molecular Properties

Compound Name(2Z)-4-ethyl-2-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-methylpropylidene]-3,5-dimethylpyrrole;hydrochloride
PubChem CID42599298
Molecular FormulaC20H31ClN2
Molecular Weight334.94 g/mol
Exact Mass334.22
IUPAC Name(2Z)-4-ethyl-2-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-methylpropylidene]-3,5-dimethylpyrrole;hydrochloride
SMILESCCC1=C(C)/C(=C(/c2[nH]c(C)c(CC)c2C)C(C)C)N=C1C.Cl
InChIInChI=1S/C20H30N2.ClH/c1-9-16-12(5)19(21-14(16)7)18(11(3)4)20-13(6)17(10-2)15(8)22-20;/h11,21H,9-10H2,1-8H3;1H/b20-18-;
InChIKeyGUNIGIHTCHOJNO-GQQUDWLYSA-N
XLogP6.18
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.94
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-ethyl-2-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-methylpropylidene]-3,5-dimethylpyrrole;hydrochloride?
The IUPAC name of (2Z)-4-ethyl-2-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-methylpropylidene]-3,5-dimethylpyrrole;hydrochloride (CID 42599298) is (2Z)-4-ethyl-2-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-methylpropylidene]-3,5-dimethylpyrrole;hydrochloride.
What is the SMILES notation for (2Z)-4-ethyl-2-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-methylpropylidene]-3,5-dimethylpyrrole;hydrochloride?
The canonical SMILES for (2Z)-4-ethyl-2-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-methylpropylidene]-3,5-dimethylpyrrole;hydrochloride is CCC1=C(C)/C(=C(/c2[nH]c(C)c(CC)c2C)C(C)C)N=C1C.Cl.
What is the InChIKey of (2Z)-4-ethyl-2-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-methylpropylidene]-3,5-dimethylpyrrole;hydrochloride?
The InChIKey is GUNIGIHTCHOJNO-GQQUDWLYSA-N. The full InChI is InChI=1S/C20H30N2.ClH/c1-9-16-12(5)19(21-14(16)7)18(11(3)4)20-13(6)17(10-2)15(8)22-20;/h11,21H,9-10H2,1-8H3;1H/b20-18-;.
What are the key properties of (2Z)-4-ethyl-2-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-methylpropylidene]-3,5-dimethylpyrrole;hydrochloride?
(2Z)-4-ethyl-2-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-methylpropylidene]-3,5-dimethylpyrrole;hydrochloride has a molecular weight of 334.94 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-ethyl-2-[1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-methylpropylidene]-3,5-dimethylpyrrole;hydrochloride is sourced from PubChem (CID 42599298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).