1,3,3-trimethyl-2-[3-methyl-5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole

C20H29N2+ — CID 59946658

IUPAC1,3,3-trimethyl-2-[3-methyl-5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole
SMILESCC(C=CC1=[N+](C)C=CC1(C)C)=CC=C1N(C)C=CC1(C)C
InChIInChI=1S/C20H29N2/c1-16(8-10-17-19(2,3)12-14-21(17)6)9-11-18-20(4,5)13-15-22(18)7/h8-15H,1-7H3/q+1
InChIKeyBWLAVUDSPWZGPK-UHFFFAOYSA-N
MW297.47 g/mol
LogP4.49
Rot. Bonds3

About 1,3,3-trimethyl-2-[3-methyl-5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole

1,3,3-trimethyl-2-[3-methyl-5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole (PubChem CID 59946658) has the molecular formula C20H29N2+ and a molecular weight of 297.47 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[3-methyl-5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[3-methyl-5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole
PubChem CID59946658
Molecular FormulaC20H29N2+
Molecular Weight297.47 g/mol
Exact Mass297.23
IUPAC Name1,3,3-trimethyl-2-[3-methyl-5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole
SMILESCC(C=CC1=[N+](C)C=CC1(C)C)=CC=C1N(C)C=CC1(C)C
InChIInChI=1S/C20H29N2/c1-16(8-10-17-19(2,3)12-14-21(17)6)9-11-18-20(4,5)13-15-22(18)7/h8-15H,1-7H3/q+1
InChIKeyBWLAVUDSPWZGPK-UHFFFAOYSA-N
XLogP4.49
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3,3-Trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole
CID 54356798
1,3,3-Trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine
CID 59032513
1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium
CID 59873790
[2-Ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium
CID 59890754
1,3,3-Trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole
CID 59890758
1,3,3-trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium
CID 59890759
1-methyl-2-[2-methyl-3-(1-methyl-3H-pyrrol-1-ium-2-yl)prop-2-enylidene]-3H-pyrrole
CID 59893251
1,3,3-Trimethyl-2-[5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole
CID 59908601
1-methyl-2-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)ethenyl]-3H-pyrrol-1-ium
CID 59977920
(3Z)-N,N,2,6,6-pentamethyl-5-methyliminohepta-1,3-dien-3-amine
CID 88945024
(E)-N,N,3-trimethyl-4-[(2Z)-4-methylpenta-2,4-dien-2-yl]imino-2-[(Z)-prop-1-enyl]pent-2-en-1-amine
CID 126636351
N-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine
CID 130349690

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[3-methyl-5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole?
The IUPAC name of 1,3,3-trimethyl-2-[3-methyl-5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole (CID 59946658) is 1,3,3-trimethyl-2-[3-methyl-5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole.
What is the SMILES notation for 1,3,3-trimethyl-2-[3-methyl-5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole?
The canonical SMILES for 1,3,3-trimethyl-2-[3-methyl-5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole is CC(C=CC1=[N+](C)C=CC1(C)C)=CC=C1N(C)C=CC1(C)C.
What is the InChIKey of 1,3,3-trimethyl-2-[3-methyl-5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole?
The InChIKey is BWLAVUDSPWZGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N2/c1-16(8-10-17-19(2,3)12-14-21(17)6)9-11-18-20(4,5)13-15-22(18)7/h8-15H,1-7H3/q+1.
What are the key properties of 1,3,3-trimethyl-2-[3-methyl-5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole?
1,3,3-trimethyl-2-[3-methyl-5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole has a molecular weight of 297.47 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[3-methyl-5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole is sourced from PubChem (CID 59946658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).