4-ethyl-2-[(E,3Z)-3-(4-ethyl-3,5-dimethylpyrrol-1-ium-2-ylidene)prop-1-enyl]-3,5-dimethyl-3H-pyrrole

C19H27N2+ — CID 58652211

IUPAC4-ethyl-2-[(E,3Z)-3-(4-ethyl-3,5-dimethylpyrrol-1-ium-2-ylidene)prop-1-enyl]-3,5-dimethyl-3H-pyrrole
SMILESCCC1=C(C)/C(=C/C=C/C2=NC(C)=C(CC)C2C)[NH+]=C1C
InChIInChI=1S/C19H26N2/c1-7-16-12(3)18(20-14(16)5)10-9-11-19-13(4)17(8-2)15(6)21-19/h9-12H,7-8H2,1-6H3/p+1/b10-9+,19-11-
InChIKeyWQDRTPQDFQEEEF-ICXPFMDKSA-O
MW283.44 g/mol
LogP3.48
Rot. Bonds4

About 4-ethyl-2-[(E,3Z)-3-(4-ethyl-3,5-dimethylpyrrol-1-ium-2-ylidene)prop-1-enyl]-3,5-dimethyl-3H-pyrrole

4-ethyl-2-[(E,3Z)-3-(4-ethyl-3,5-dimethylpyrrol-1-ium-2-ylidene)prop-1-enyl]-3,5-dimethyl-3H-pyrrole (PubChem CID 58652211) has the molecular formula C19H27N2+ and a molecular weight of 283.44 g/mol. Its IUPAC name is 4-ethyl-2-[(E,3Z)-3-(4-ethyl-3,5-dimethylpyrrol-1-ium-2-ylidene)prop-1-enyl]-3,5-dimethyl-3H-pyrrole.

Molecular Properties

Compound Name4-ethyl-2-[(E,3Z)-3-(4-ethyl-3,5-dimethylpyrrol-1-ium-2-ylidene)prop-1-enyl]-3,5-dimethyl-3H-pyrrole
PubChem CID58652211
Molecular FormulaC19H27N2+
Molecular Weight283.44 g/mol
Exact Mass283.22
IUPAC Name4-ethyl-2-[(E,3Z)-3-(4-ethyl-3,5-dimethylpyrrol-1-ium-2-ylidene)prop-1-enyl]-3,5-dimethyl-3H-pyrrole
SMILESCCC1=C(C)/C(=C/C=C/C2=NC(C)=C(CC)C2C)[NH+]=C1C
InChIInChI=1S/C19H26N2/c1-7-16-12(3)18(20-14(16)5)10-9-11-19-13(4)17(8-2)15(6)21-19/h9-12H,7-8H2,1-6H3/p+1/b10-9+,19-11-
InChIKeyWQDRTPQDFQEEEF-ICXPFMDKSA-O
XLogP3.48
TPSA26.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 124028589
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7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,6-dimethyl-4-propan-2-yl-5H-1,3-diazepin-2-amine
CID 138567401
3-(3-butylcyclopenta-2,4-dien-1-yl)-2-methyl-4-propan-2-ylidene-5H-cyclopenta[b]pyrrole
CID 141593603
(3Z,5Z)-N-[3-[(3Z,6Z,8Z)-2-cyclopentyl-3-methyldeca-1,3,6,8-tetraen-4-yl]iminobut-1-en-2-yl]-5-methylhepta-1,3,5-trien-2-amine
CID 155346817
(3Z,5Z)-2-butan-2-yl-N-cyclopenta-1,4-dien-1-yl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)hepta-3,5-dien-1-imine
CID 167132004
N-[2-ethenyl-3-(3-methyl-3H-cyclohepta[b]pyrrol-2-yl)cyclopenta-1,3-dien-1-yl]methanimine
CID 168213601
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(7E)-3-cyclopentyl-5-ethenyl-6-ethylimino-4-methylnona-2,4,7-triene-2,8-diamine
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CID 58652212

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(E,3Z)-3-(4-ethyl-3,5-dimethylpyrrol-1-ium-2-ylidene)prop-1-enyl]-3,5-dimethyl-3H-pyrrole?
The IUPAC name of 4-ethyl-2-[(E,3Z)-3-(4-ethyl-3,5-dimethylpyrrol-1-ium-2-ylidene)prop-1-enyl]-3,5-dimethyl-3H-pyrrole (CID 58652211) is 4-ethyl-2-[(E,3Z)-3-(4-ethyl-3,5-dimethylpyrrol-1-ium-2-ylidene)prop-1-enyl]-3,5-dimethyl-3H-pyrrole.
What is the SMILES notation for 4-ethyl-2-[(E,3Z)-3-(4-ethyl-3,5-dimethylpyrrol-1-ium-2-ylidene)prop-1-enyl]-3,5-dimethyl-3H-pyrrole?
The canonical SMILES for 4-ethyl-2-[(E,3Z)-3-(4-ethyl-3,5-dimethylpyrrol-1-ium-2-ylidene)prop-1-enyl]-3,5-dimethyl-3H-pyrrole is CCC1=C(C)/C(=C/C=C/C2=NC(C)=C(CC)C2C)[NH+]=C1C.
What is the InChIKey of 4-ethyl-2-[(E,3Z)-3-(4-ethyl-3,5-dimethylpyrrol-1-ium-2-ylidene)prop-1-enyl]-3,5-dimethyl-3H-pyrrole?
The InChIKey is WQDRTPQDFQEEEF-ICXPFMDKSA-O. The full InChI is InChI=1S/C19H26N2/c1-7-16-12(3)18(20-14(16)5)10-9-11-19-13(4)17(8-2)15(6)21-19/h9-12H,7-8H2,1-6H3/p+1/b10-9+,19-11-.
What are the key properties of 4-ethyl-2-[(E,3Z)-3-(4-ethyl-3,5-dimethylpyrrol-1-ium-2-ylidene)prop-1-enyl]-3,5-dimethyl-3H-pyrrole?
4-ethyl-2-[(E,3Z)-3-(4-ethyl-3,5-dimethylpyrrol-1-ium-2-ylidene)prop-1-enyl]-3,5-dimethyl-3H-pyrrole has a molecular weight of 283.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(E,3Z)-3-(4-ethyl-3,5-dimethylpyrrol-1-ium-2-ylidene)prop-1-enyl]-3,5-dimethyl-3H-pyrrole is sourced from PubChem (CID 58652211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).