methylidene-(2-methylprop-2-enyl)-[4-(pent-3-enylideneamino)hexa-1,4-dien-2-yl]azanium

C16H25N2+ — CID 123998959

IUPACmethylidene-(2-methylprop-2-enyl)-[4-(pent-3-enylideneamino)hexa-1,4-dien-2-yl]azanium
SMILESC=C(C)C[N+](=C)C(=C)CC(=CC)/N=C/CC=CC
InChIInChI=1S/C16H25N2/c1-7-9-10-11-17-16(8-2)12-15(5)18(6)13-14(3)4/h7-9,11H,3,5-6,10,12-13H2,1-2,4H3/q+1/b9-7?,16-8?,17-11+
InChIKeySCNKOEZOMNZQAY-LXNAVYMMSA-N
MW245.39 g/mol
LogP4.12
Rot. Bonds8

About methylidene-(2-methylprop-2-enyl)-[4-(pent-3-enylideneamino)hexa-1,4-dien-2-yl]azanium

methylidene-(2-methylprop-2-enyl)-[4-(pent-3-enylideneamino)hexa-1,4-dien-2-yl]azanium (PubChem CID 123998959) has the molecular formula C16H25N2+ and a molecular weight of 245.39 g/mol. Its IUPAC name is methylidene-(2-methylprop-2-enyl)-[4-(pent-3-enylideneamino)hexa-1,4-dien-2-yl]azanium.

Molecular Properties

Compound Namemethylidene-(2-methylprop-2-enyl)-[4-(pent-3-enylideneamino)hexa-1,4-dien-2-yl]azanium
PubChem CID123998959
Molecular FormulaC16H25N2+
Molecular Weight245.39 g/mol
Exact Mass245.20
IUPAC Namemethylidene-(2-methylprop-2-enyl)-[4-(pent-3-enylideneamino)hexa-1,4-dien-2-yl]azanium
SMILESC=C(C)C[N+](=C)C(=C)CC(=CC)/N=C/CC=CC
InChIInChI=1S/C16H25N2/c1-7-9-10-11-17-16(8-2)12-15(5)18(6)13-14(3)4/h7-9,11H,3,5-6,10,12-13H2,1-2,4H3/q+1/b9-7?,16-8?,17-11+
InChIKeySCNKOEZOMNZQAY-LXNAVYMMSA-N
XLogP4.12
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-imine
CID 58229508
[(4Z,7Z)-9-(diethylamino)-5-[(E)-hex-2-en-2-yl]deca-4,7,9-trienylidene]-diethylazanium
CID 118120033
N-methyl-2-methylidene-N-[(Z)-2-(propylideneamino)prop-1-enyl]pent-3-en-1-amine
CID 123320059
3,4-Dimethylhepta-1,3,5-trien-2-yl-ethylidene-methylazanium
CID 123607054
(3Z)-3-ethenyl-N,4-dimethyl-6-(methyliminomethyl)-N-propan-2-ylhepta-1,3,6-trien-2-amine
CID 132223438
(4Z)-N,N-diethyl-4-[(E)-1-(ethylideneamino)prop-1-enyl]hepta-4,6-dien-3-amine
CID 134526711
ethane;N,N,5-trimethyl-6-prop-1-en-2-yliminohex-3-en-2-amine
CID 141771475
(2Z,4E)-N-methyl-4-[(Z)-(2-methyl-5-methylidene-4-pyridinylidene)methyl]-N-prop-1-en-2-ylhexa-2,4-dien-3-amine
CID 142584174
N-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-N,6-dimethyl-3H-azepin-5-amine
CID 143271836
ethane;N-(5-ethenyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanimine
CID 143431654
N-(5-ethenyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanimine
CID 143431655
3,7-Dimethyl-3,6,8,9-tetrahydropyrido[4,3-b]azepine
CID 143760331

Frequently Asked Questions

What is the IUPAC name of methylidene-(2-methylprop-2-enyl)-[4-(pent-3-enylideneamino)hexa-1,4-dien-2-yl]azanium?
The IUPAC name of methylidene-(2-methylprop-2-enyl)-[4-(pent-3-enylideneamino)hexa-1,4-dien-2-yl]azanium (CID 123998959) is methylidene-(2-methylprop-2-enyl)-[4-(pent-3-enylideneamino)hexa-1,4-dien-2-yl]azanium.
What is the SMILES notation for methylidene-(2-methylprop-2-enyl)-[4-(pent-3-enylideneamino)hexa-1,4-dien-2-yl]azanium?
The canonical SMILES for methylidene-(2-methylprop-2-enyl)-[4-(pent-3-enylideneamino)hexa-1,4-dien-2-yl]azanium is C=C(C)C[N+](=C)C(=C)CC(=CC)/N=C/CC=CC.
What is the InChIKey of methylidene-(2-methylprop-2-enyl)-[4-(pent-3-enylideneamino)hexa-1,4-dien-2-yl]azanium?
The InChIKey is SCNKOEZOMNZQAY-LXNAVYMMSA-N. The full InChI is InChI=1S/C16H25N2/c1-7-9-10-11-17-16(8-2)12-15(5)18(6)13-14(3)4/h7-9,11H,3,5-6,10,12-13H2,1-2,4H3/q+1/b9-7?,16-8?,17-11+.
What are the key properties of methylidene-(2-methylprop-2-enyl)-[4-(pent-3-enylideneamino)hexa-1,4-dien-2-yl]azanium?
methylidene-(2-methylprop-2-enyl)-[4-(pent-3-enylideneamino)hexa-1,4-dien-2-yl]azanium has a molecular weight of 245.39 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-(2-methylprop-2-enyl)-[4-(pent-3-enylideneamino)hexa-1,4-dien-2-yl]azanium is sourced from PubChem (CID 123998959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).