[4-ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium

C21H34N3+ — CID 91589718

IUPAC[4-ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium
SMILESC=CCNC(C=C)=CCC=CC/C(=N\C)C(CC)=C(CC)[N+](=C)C
InChIInChI=1S/C21H34N3/c1-8-17-23-18(9-2)15-13-12-14-16-20(22-5)19(10-3)21(11-4)24(6)7/h8-9,12,14-15,23H,1-2,6,10-11,13,16-17H2,3-5,7H3/q+1/b14-12?,18-15?,21-19?,22-20+
InChIKeyGBNSRWDEDMEFEV-MWICLCEKSA-N
MW328.52 g/mol
LogP4.66
Rot. Bonds12

About [4-ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium

[4-ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium (PubChem CID 91589718) has the molecular formula C21H34N3+ and a molecular weight of 328.52 g/mol. Its IUPAC name is [4-ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium.

Molecular Properties

Compound Name[4-ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium
PubChem CID91589718
Molecular FormulaC21H34N3+
Molecular Weight328.52 g/mol
Exact Mass328.27
IUPAC Name[4-ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium
SMILESC=CCNC(C=C)=CCC=CC/C(=N\C)C(CC)=C(CC)[N+](=C)C
InChIInChI=1S/C21H34N3/c1-8-17-23-18(9-2)15-13-12-14-16-20(22-5)19(10-3)21(11-4)24(6)7/h8-9,12,14-15,23H,1-2,6,10-11,13,16-17H2,3-5,7H3/q+1/b14-12?,18-15?,21-19?,22-20+
InChIKeyGBNSRWDEDMEFEV-MWICLCEKSA-N
XLogP4.66
TPSA27.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium with MolForge

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Launch Full Analysis

Related Compounds

(2E)-N-[(4E)-5-[[(3E)-3,5-dimethylhexa-3,5-dien-2-ylidene]amino]-4-methylpenta-1,4-dien-2-yl]-2-ethenyl-4-fluoropenta-2,4-dien-1-amine
CID 137465231
(2E)-2-ethenyl-4-fluoro-N-[(4E)-4-methyl-5-[[(E)-3-methylpent-3-en-2-ylidene]amino]penta-1,4-dien-2-yl]penta-2,4-dien-1-amine
CID 137465238
(4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine
CID 137465240
2-N-[(3Z,5Z)-7-[[[(5E)-3-[(E)-1-(ethylideneamino)prop-1-en-2-yl]imino-6,7-dimethylocta-1,5,7-trien-2-yl]amino]methyl]-4-fluoroocta-3,5,7-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine
CID 143344314
(E)-N-[(1E,3E)-1-(3,3-difluorobutan-2-ylideneamino)hepta-1,3-dien-2-yl]-2-[(Z)-prop-1-enyl]imino-3-propylhex-3-en-1-amine
CID 169205430
N-butyl-4-(2-pentyliminopropylidene)dec-2-en-2-amine
CID 59120187
[6-(Ethylamino)-4-propylhepta-3,5-dien-2-ylidene]-methylazanium
CID 59120193
(Z,7Z)-4-methyl-5-methylidene-3-(2-methylprop-2-enyl)-7-[(2E)-2-propylidenepyrrolidin-3-ylidene]hept-3-en-2-imine
CID 126589842
(2Z,4Z,7Z)-1-N-(2,2-dimethylpropyl)-9-N-ethyl-3-methyl-6-methylidene-7-(methylideneamino)-9-N-[(2E,3Z)-2-propylidenehexa-3,5-dienyl]deca-2,4,7,9-tetraene-1,9-diamine
CID 130183055
(3Z,5E,9E)-8-[(Z)-4-(butan-2-ylamino)but-2-en-2-yl]imino-N-ethyl-6-methylundeca-1,3,5,9-tetraen-2-amine
CID 132185571
(3Z,5E,7E,9E)-7-ethenyl-N-methyl-9-[(3Z)-6-methyl-3-[(Z)-3-(methylideneamino)prop-2-enylidene]-2H-pyridin-4-yl]-6-[(E)-prop-1-enyl]undeca-3,5,7,9-tetraen-1-amine
CID 134188582
5-imino-N-propylcyclohepta-1,6-dien-1-amine
CID 134482514

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium?
The IUPAC name of [4-ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium (CID 91589718) is [4-ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium.
What is the SMILES notation for [4-ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium?
The canonical SMILES for [4-ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium is C=CCNC(C=C)=CCC=CC/C(=N\C)C(CC)=C(CC)[N+](=C)C.
What is the InChIKey of [4-ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium?
The InChIKey is GBNSRWDEDMEFEV-MWICLCEKSA-N. The full InChI is InChI=1S/C21H34N3/c1-8-17-23-18(9-2)15-13-12-14-16-20(22-5)19(10-3)21(11-4)24(6)7/h8-9,12,14-15,23H,1-2,6,10-11,13,16-17H2,3-5,7H3/q+1/b14-12?,18-15?,21-19?,22-20+.
What are the key properties of [4-ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium?
[4-ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium has a molecular weight of 328.52 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium is sourced from PubChem (CID 91589718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).