2,3-dimethyl-4-[2-(1-methyl-3H-pyrrol-1-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-amine

C14H19N2+ — CID 59977918

IUPAC2,3-dimethyl-4-[2-(1-methyl-3H-pyrrol-1-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-amine
SMILESCC1=C(N)CC(C=CC2=[N+](C)C=CC2)=C1C
InChIInChI=1S/C14H18N2/c1-10-11(2)14(15)9-12(10)6-7-13-5-4-8-16(13)3/h4,6-8,15H,5,9H2,1-3H3/p+1
InChIKeyAJOBUFVDBVNERM-UHFFFAOYSA-O
MW215.32 g/mol
LogP2.50
Rot. Bonds2

About 2,3-dimethyl-4-[2-(1-methyl-3H-pyrrol-1-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-amine

2,3-dimethyl-4-[2-(1-methyl-3H-pyrrol-1-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-amine (PubChem CID 59977918) has the molecular formula C14H19N2+ and a molecular weight of 215.32 g/mol. Its IUPAC name is 2,3-dimethyl-4-[2-(1-methyl-3H-pyrrol-1-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-amine.

Molecular Properties

Compound Name2,3-dimethyl-4-[2-(1-methyl-3H-pyrrol-1-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-amine
PubChem CID59977918
Molecular FormulaC14H19N2+
Molecular Weight215.32 g/mol
Exact Mass215.15
IUPAC Name2,3-dimethyl-4-[2-(1-methyl-3H-pyrrol-1-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-amine
SMILESCC1=C(N)CC(C=CC2=[N+](C)C=CC2)=C1C
InChIInChI=1S/C14H18N2/c1-10-11(2)14(15)9-12(10)6-7-13-5-4-8-16(13)3/h4,6-8,15H,5,9H2,1-3H3/p+1
InChIKeyAJOBUFVDBVNERM-UHFFFAOYSA-O
XLogP2.50
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-6-(1-methyl-3H-pyrrol-1-ium-2-yl)hexa-1,3,5-trien-1-amine
CID 59893250
1-methyl-2-[2-methyl-3-(1-methyl-3H-pyrrol-1-ium-2-yl)prop-2-enylidene]-3H-pyrrole
CID 59893251
1-methyl-2-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)ethenyl]-3H-pyrrol-1-ium
CID 59977920
2-ethenyl-N-ethyl-N-methyl-3-methyliminohepta-1,4,6-trien-1-amine
CID 90887442
(4E,7Z)-5-methyl-8-N,6-dimethylideneocta-4,7-diene-3,8-diimine
CID 90943080
(E)-[3-(cyclopent-2-en-1-ylideneamino)cyclopent-2-en-1-ylidene]methanamine
CID 118358581
7-Methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-amine
CID 123414029
(1E,3Z)-2-[C,N-bis[(Z)-prop-1-enyl]carbonimidoyl]hexa-1,3,5-trien-1-amine
CID 129191557
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
(Z)-3-[(Z)-but-2-en-2-yl]-4-ethenylimino-6-iminohept-2-en-2-amine
CID 132126161
(E)-3-[(Z)-2-(propan-2-ylideneamino)ethenyl]hept-3-en-2-imine
CID 134345755
(3E,5Z)-5-[C-methyl-N-(2-methylprop-2-enyl)carbonimidoyl]hepta-3,5-dien-3-amine
CID 134389750

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[2-(1-methyl-3H-pyrrol-1-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-amine?
The IUPAC name of 2,3-dimethyl-4-[2-(1-methyl-3H-pyrrol-1-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-amine (CID 59977918) is 2,3-dimethyl-4-[2-(1-methyl-3H-pyrrol-1-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-amine.
What is the SMILES notation for 2,3-dimethyl-4-[2-(1-methyl-3H-pyrrol-1-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-amine?
The canonical SMILES for 2,3-dimethyl-4-[2-(1-methyl-3H-pyrrol-1-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-amine is CC1=C(N)CC(C=CC2=[N+](C)C=CC2)=C1C.
What is the InChIKey of 2,3-dimethyl-4-[2-(1-methyl-3H-pyrrol-1-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-amine?
The InChIKey is AJOBUFVDBVNERM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N2/c1-10-11(2)14(15)9-12(10)6-7-13-5-4-8-16(13)3/h4,6-8,15H,5,9H2,1-3H3/p+1.
What are the key properties of 2,3-dimethyl-4-[2-(1-methyl-3H-pyrrol-1-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-amine?
2,3-dimethyl-4-[2-(1-methyl-3H-pyrrol-1-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-amine has a molecular weight of 215.32 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[2-(1-methyl-3H-pyrrol-1-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-amine is sourced from PubChem (CID 59977918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).