trimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium

C12H24N3+ — CID 123243465

IUPACtrimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium
SMILESC=C(NCC[N+](C)(C)C)C(C)=C/C=N/C
InChIInChI=1S/C12H24N3/c1-11(7-8-13-3)12(2)14-9-10-15(4,5)6/h7-8,14H,2,9-10H2,1,3-6H3/q+1/b11-7?,13-8+
InChIKeyUNPJXKNRVVBKQR-HQGKJDKDSA-N
MW210.34 g/mol
LogP1.44
Rot. Bonds6

About trimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium

trimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium (PubChem CID 123243465) has the molecular formula C12H24N3+ and a molecular weight of 210.34 g/mol. Its IUPAC name is trimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium
PubChem CID123243465
Molecular FormulaC12H24N3+
Molecular Weight210.34 g/mol
Exact Mass210.20
IUPAC Nametrimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium
SMILESC=C(NCC[N+](C)(C)C)C(C)=C/C=N/C
InChIInChI=1S/C12H24N3/c1-11(7-8-13-3)12(2)14-9-10-15(4,5)6/h7-8,14H,2,9-10H2,1,3-6H3/q+1/b11-7?,13-8+
InChIKeyUNPJXKNRVVBKQR-HQGKJDKDSA-N
XLogP1.44
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 51.44
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

1-N-ethyl-1-N-[(Z)-2-(2-methylidenebutylideneamino)but-2-enyl]propane-1,2-diamine
CID 88061817
Dimethyl-[5-methyl-4-(methylamino)hepta-2,4-dienylidene]azanium
CID 123297385
3-methyl-5-methylimino-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]penta-1,3-dien-2-amine
CID 123374901
N,N'-dimethyl-N'-(3-methylhexa-1,3,5-trien-2-yl)ethane-1,2-diamine
CID 123662048
N'-[2-(but-3-en-2-ylideneamino)-4-methylpenta-1,3-dien-3-yl]-N'-methylethane-1,2-diamine
CID 124002053
(2E,4Z)-N-[(Z)-2-(prop-2-enylideneamino)but-2-enyl]hepta-2,4,6-trien-3-amine
CID 126695562
(2E,4Z)-N-[2-(prop-2-enylideneamino)prop-2-enyl]hepta-2,4,6-trien-3-amine
CID 126695578
(3E)-4-N-ethenyl-5-(ethylideneamino)-3-methylpenta-1,3-diene-2,4-diamine
CID 130338658
N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]-N',N'-diethylethane-1,2-diamine
CID 130370752
(3Z)-5-but-1-en-2-ylimino-N-methylpenta-1,3-dien-2-amine
CID 132149256
N-ethyl-N'-[(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienyl]ethane-1,2-diamine
CID 134406263
N'-[2-[[(Z)-but-2-en-2-yl]iminomethyl]prop-2-enyl]-N-ethylethane-1,2-diamine
CID 134406303

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium?
The IUPAC name of trimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium (CID 123243465) is trimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium is C=C(NCC[N+](C)(C)C)C(C)=C/C=N/C.
What is the InChIKey of trimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium?
The InChIKey is UNPJXKNRVVBKQR-HQGKJDKDSA-N. The full InChI is InChI=1S/C12H24N3/c1-11(7-8-13-3)12(2)14-9-10-15(4,5)6/h7-8,14H,2,9-10H2,1,3-6H3/q+1/b11-7?,13-8+.
What are the key properties of trimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium?
trimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium has a molecular weight of 210.34 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(3-methyl-5-methyliminopenta-1,3-dien-2-yl)amino]ethyl]azanium is sourced from PubChem (CID 123243465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).