3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine

C14H26N3+ — CID 123374901

IUPAC3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine
SMILESC=C(NCC[N+]1(C)CCCC1)C(C)=C/C=N/C
InChIInChI=1S/C14H26N3/c1-13(7-8-15-3)14(2)16-9-12-17(4)10-5-6-11-17/h7-8,16H,2,5-6,9-12H2,1,3-4H3/q+1/b13-7?,15-8+
InChIKeyGGSKXRKCECZLKQ-GBSXSVLBSA-N
MW236.38 g/mol
LogP1.98
Rot. Bonds6

About 3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine

3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine (PubChem CID 123374901) has the molecular formula C14H26N3+ and a molecular weight of 236.38 g/mol. Its IUPAC name is 3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine.

Molecular Properties

Compound Name3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine
PubChem CID123374901
Molecular FormulaC14H26N3+
Molecular Weight236.38 g/mol
Exact Mass236.21
IUPAC Name3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine
SMILESC=C(NCC[N+]1(C)CCCC1)C(C)=C/C=N/C
InChIInChI=1S/C14H26N3/c1-13(7-8-15-3)14(2)16-9-12-17(4)10-5-6-11-17/h7-8,16H,2,5-6,9-12H2,1,3-4H3/q+1/b13-7?,15-8+
InChIKeyGGSKXRKCECZLKQ-GBSXSVLBSA-N
XLogP1.98
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Trimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium
CID 123243465
(4R)-6-methanimidoyl-4-methyl-N-(2-pyrrolidin-1-ylethyl)cyclohexa-1,5-dien-1-amine
CID 143723284
N-[(Z)-[(2E)-2-ethylidenepyrrolidin-3-ylidene]methyl]ethanimine
CID 166796776
ethane;(E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine
CID 168890475
(3E)-N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-4-(ethylideneamino)penta-1,3-dien-2-amine
CID 156743896
(E)-2-methanimidoyl-3-[(3Z)-2-(propylamino)penta-1,3-dien-3-yl]iminobut-1-en-1-amine
CID 168890476

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine?
The IUPAC name of 3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine (CID 123374901) is 3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine.
What is the SMILES notation for 3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine?
The canonical SMILES for 3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine is C=C(NCC[N+]1(C)CCCC1)C(C)=C/C=N/C.
What is the InChIKey of 3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine?
The InChIKey is GGSKXRKCECZLKQ-GBSXSVLBSA-N. The full InChI is InChI=1S/C14H26N3/c1-13(7-8-15-3)14(2)16-9-12-17(4)10-5-6-11-17/h7-8,16H,2,5-6,9-12H2,1,3-4H3/q+1/b13-7?,15-8+.
What are the key properties of 3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine?
3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine has a molecular weight of 236.38 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine is sourced from PubChem (CID 123374901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).