2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine

C22H34N4 — CID 143343394

IUPAC2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine
SMILESC=C/N=C(/C(=C)NC/C1=C/C/C(N(C)C)=C(/C)CC=C1)C(NC)=C(C)C
InChIInChI=1S/C22H34N4/c1-9-24-22(21(23-6)16(2)3)18(5)25-15-19-12-10-11-17(4)20(14-13-19)26(7)8/h9-10,12-13,23,25H,1,5,11,14-15H2,2-4,6-8H3/b12-10?,19-13+,20-17+,24-22-
InChIKeyFLXZIHODCCJRRE-LRDIYMIWSA-N
MW354.54 g/mol
LogP4.30
Rot. Bonds8

About 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine

2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine (PubChem CID 143343394) has the molecular formula C22H34N4 and a molecular weight of 354.54 g/mol. Its IUPAC name is 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine.

Molecular Properties

Compound Name2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine
PubChem CID143343394
Molecular FormulaC22H34N4
Molecular Weight354.54 g/mol
Exact Mass354.28
IUPAC Name2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine
SMILESC=C/N=C(/C(=C)NC/C1=C/C/C(N(C)C)=C(/C)CC=C1)C(NC)=C(C)C
InChIInChI=1S/C22H34N4/c1-9-24-22(21(23-6)16(2)3)18(5)25-15-19-12-10-11-17(4)20(14-13-19)26(7)8/h9-10,12-13,23,25H,1,5,11,14-15H2,2-4,6-8H3/b12-10?,19-13+,20-17+,24-22-
InChIKeyFLXZIHODCCJRRE-LRDIYMIWSA-N
XLogP4.30
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine with MolForge

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Related Compounds

1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine
CID 143344551
(2Z,4E,6Z)-3-ethenyl-5-(N-ethenyl-C-methylcarbonimidoyl)-N,2,4-trimethylocta-2,4,6-trien-1-amine
CID 138750425
ethenamine;(2E,4E)-5-ethenyl-2-methyl-6-methylidene-N-[(4Z)-3-[(E)-4-methyliminobut-2-en-2-yl]iminohexa-1,4-dien-2-yl]octa-2,4-dien-1-amine;2-methylprop-1-ene
CID 143343272
2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene
CID 143343393
1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane
CID 143344550
(1Z,3Z,5E)-5-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-3-N,3-N,4-trimethylhexa-1,3,5-triene-1,3,6-triamine;ethane;propane
CID 143922562
(2Z)-2,3-bis(ethenyl)-N-methyl-4-[(Z)-prop-1-enyl]iminohexa-2,5-dien-1-amine;ethane
CID 145068829
(1Z)-2-N-[3-[[(2Z)-3-ethylpenta-2,4-dienylidene]amino]propyl]-3-methyl-2-N-propylbuta-1,3-diene-1,2-diamine
CID 166904451
(2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine
CID 168936891
(2E,4E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]octa-2,4,6-trien-3-amine
CID 168937042
(3Z)-5-N-[(Z)-2-[(E)-but-1-enyl]hex-3-enyl]-5-N-ethenyl-2-methyl-1-N-[(6E,8Z)-2-methyl-3-methyliminoundeca-1,4,6,8-tetraen-5-yl]hexa-3,5-diene-1,5-diamine
CID 173660703
(4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine
CID 142919820

Frequently Asked Questions

What is the IUPAC name of 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine?
The IUPAC name of 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine (CID 143343394) is 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine.
What is the SMILES notation for 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine?
The canonical SMILES for 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine is C=C/N=C(/C(=C)NC/C1=C/C/C(N(C)C)=C(/C)CC=C1)C(NC)=C(C)C.
What is the InChIKey of 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine?
The InChIKey is FLXZIHODCCJRRE-LRDIYMIWSA-N. The full InChI is InChI=1S/C22H34N4/c1-9-24-22(21(23-6)16(2)3)18(5)25-15-19-12-10-11-17(4)20(14-13-19)26(7)8/h9-10,12-13,23,25H,1,5,11,14-15H2,2-4,6-8H3/b12-10?,19-13+,20-17+,24-22-.
What are the key properties of 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine?
2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine has a molecular weight of 354.54 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine is sourced from PubChem (CID 143343394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).