(E)-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)methanamine

C14H17N2+ — CID 126725550

IUPAC(E)-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)methanamine
SMILESCC1(C)C2=[N+](CC/C2=C\N)c2ccccc21
InChIInChI=1S/C14H16N2/c1-14(2)11-5-3-4-6-12(11)16-8-7-10(9-15)13(14)16/h3-6,9,15H,7-8H2,1-2H3/p+1
InChIKeyKRMYILZBRRFIHE-UHFFFAOYSA-O
MW213.30 g/mol
LogP2.31
Rot. Bonds

About (E)-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)methanamine

(E)-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)methanamine (PubChem CID 126725550) has the molecular formula C14H17N2+ and a molecular weight of 213.30 g/mol. Its IUPAC name is (E)-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)methanamine.

Molecular Properties

Compound Name(E)-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)methanamine
PubChem CID126725550
Molecular FormulaC14H17N2+
Molecular Weight213.30 g/mol
Exact Mass213.14
IUPAC Name(E)-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)methanamine
SMILESCC1(C)C2=[N+](CC/C2=C\N)c2ccccc21
InChIInChI=1S/C14H16N2/c1-14(2)11-5-3-4-6-12(11)16-8-7-10(9-15)13(14)16/h3-6,9,15H,7-8H2,1-2H3/p+1
InChIKeyKRMYILZBRRFIHE-UHFFFAOYSA-O
XLogP2.31
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of (E)-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)methanamine?
The IUPAC name of (E)-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)methanamine (CID 126725550) is (E)-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)methanamine.
What is the SMILES notation for (E)-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)methanamine?
The canonical SMILES for (E)-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)methanamine is CC1(C)C2=[N+](CC/C2=C\N)c2ccccc21.
What is the InChIKey of (E)-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)methanamine?
The InChIKey is KRMYILZBRRFIHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16N2/c1-14(2)11-5-3-4-6-12(11)16-8-7-10(9-15)13(14)16/h3-6,9,15H,7-8H2,1-2H3/p+1.
What are the key properties of (E)-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)methanamine?
(E)-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)methanamine has a molecular weight of 213.30 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)methanamine is sourced from PubChem (CID 126725550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).