N-methyl-6-(1-methyl-3H-pyrrol-1-ium-2-yl)hexa-1,3,5-trien-1-amine

C12H17N2+ — CID 59893250

IUPACN-methyl-6-(1-methyl-3H-pyrrol-1-ium-2-yl)hexa-1,3,5-trien-1-amine
SMILESCNC=CC=CC=CC1=[N+](C)C=CC1
InChIInChI=1S/C12H16N2/c1-13-10-6-4-3-5-8-12-9-7-11-14(12)2/h3-8,10-11H,9H2,1-2H3/p+1
InChIKeyDJZNKTFWXOAHJD-UHFFFAOYSA-O
MW189.28 g/mol
LogP1.83
Rot. Bonds4

About N-methyl-6-(1-methyl-3H-pyrrol-1-ium-2-yl)hexa-1,3,5-trien-1-amine

N-methyl-6-(1-methyl-3H-pyrrol-1-ium-2-yl)hexa-1,3,5-trien-1-amine (PubChem CID 59893250) has the molecular formula C12H17N2+ and a molecular weight of 189.28 g/mol. Its IUPAC name is N-methyl-6-(1-methyl-3H-pyrrol-1-ium-2-yl)hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound NameN-methyl-6-(1-methyl-3H-pyrrol-1-ium-2-yl)hexa-1,3,5-trien-1-amine
PubChem CID59893250
Molecular FormulaC12H17N2+
Molecular Weight189.28 g/mol
Exact Mass189.14
IUPAC NameN-methyl-6-(1-methyl-3H-pyrrol-1-ium-2-yl)hexa-1,3,5-trien-1-amine
SMILESCNC=CC=CC=CC1=[N+](C)C=CC1
InChIInChI=1S/C12H16N2/c1-13-10-6-4-3-5-8-12-9-7-11-14(12)2/h3-8,10-11H,9H2,1-2H3/p+1
InChIKeyDJZNKTFWXOAHJD-UHFFFAOYSA-O
XLogP1.83
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
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

(1E,3E)-4-fluoro-N-[(Z)-4-methyliminopent-2-en-2-yl]hexa-1,3,5-trien-1-amine
CID 156184118
(2E,4E)-6-[(Z)-but-2-en-2-yl]imino-N-ethenyl-4-fluoronona-2,4-dien-3-amine
CID 177041004
Methyl-[7-(methylamino)hepta-4,6-dienylidene]azanium
CID 59917211
2,3-dimethyl-4-[2-(1-methyl-3H-pyrrol-1-ium-2-yl)ethenyl]cyclopenta-1,3-dien-1-amine
CID 59977918
(1E,3E)-5-ethenylimino-N,N-dimethylhexa-1,3-dien-1-amine
CID 89257885
2-N-[(Z)-but-1-enyl]cyclohexa-3,5-diene-1,2-diimine
CID 89661578
(1E,3Z)-2-[C,N-bis[(Z)-prop-1-enyl]carbonimidoyl]hexa-1,3,5-trien-1-amine
CID 129191557
(4Z,6Z)-2-N-ethenyl-3-N-ethylocta-4,6-diene-2,3-diimine
CID 130252666
(Z)-4-ethenylimino-N-methylhex-2-en-2-amine
CID 132019503
(3E)-2-ethenylimino-N-methylhexa-3,5-dien-3-amine
CID 132107202
(1Z,4Z)-3-methylimino-2-[(Z)-prop-1-enyl]hexa-1,4-dien-1-amine
CID 134286054
(E)-3-[(Z)-2-(propan-2-ylideneamino)ethenyl]hept-3-en-2-imine
CID 134345755

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(1-methyl-3H-pyrrol-1-ium-2-yl)hexa-1,3,5-trien-1-amine?
The IUPAC name of N-methyl-6-(1-methyl-3H-pyrrol-1-ium-2-yl)hexa-1,3,5-trien-1-amine (CID 59893250) is N-methyl-6-(1-methyl-3H-pyrrol-1-ium-2-yl)hexa-1,3,5-trien-1-amine.
What is the SMILES notation for N-methyl-6-(1-methyl-3H-pyrrol-1-ium-2-yl)hexa-1,3,5-trien-1-amine?
The canonical SMILES for N-methyl-6-(1-methyl-3H-pyrrol-1-ium-2-yl)hexa-1,3,5-trien-1-amine is CNC=CC=CC=CC1=[N+](C)C=CC1.
What is the InChIKey of N-methyl-6-(1-methyl-3H-pyrrol-1-ium-2-yl)hexa-1,3,5-trien-1-amine?
The InChIKey is DJZNKTFWXOAHJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2/c1-13-10-6-4-3-5-8-12-9-7-11-14(12)2/h3-8,10-11H,9H2,1-2H3/p+1.
What are the key properties of N-methyl-6-(1-methyl-3H-pyrrol-1-ium-2-yl)hexa-1,3,5-trien-1-amine?
N-methyl-6-(1-methyl-3H-pyrrol-1-ium-2-yl)hexa-1,3,5-trien-1-amine has a molecular weight of 189.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(1-methyl-3H-pyrrol-1-ium-2-yl)hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 59893250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).