6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine

C25H36N4 — CID 143342506

IUPAC6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine
SMILESC=C(C)/C(C)=C/C(=N\C(C)=C\C=N\C)C(=C)NCC1=CC(N)=C(CCC)CC=C1
InChIInChI=1S/C25H36N4/c1-8-10-23-12-9-11-22(16-24(23)26)17-28-21(6)25(15-19(4)18(2)3)29-20(5)13-14-27-7/h9,11,13-16,28H,2,6,8,10,12,17,26H2,1,3-5,7H3/b19-15+,20-13+,27-14+,29-25+
InChIKeyJIRYERDJSOLKOX-VEJBARKBSA-N
MW392.59 g/mol
LogP5.56
Rot. Bonds10

About 6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine

6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine (PubChem CID 143342506) has the molecular formula C25H36N4 and a molecular weight of 392.59 g/mol. Its IUPAC name is 6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine
PubChem CID143342506
Molecular FormulaC25H36N4
Molecular Weight392.59 g/mol
Exact Mass392.29
IUPAC Name6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine
SMILESC=C(C)/C(C)=C/C(=N\C(C)=C\C=N\C)C(=C)NCC1=CC(N)=C(CCC)CC=C1
InChIInChI=1S/C25H36N4/c1-8-10-23-12-9-11-22(16-24(23)26)17-28-21(6)25(15-19(4)18(2)3)29-20(5)13-14-27-7/h9,11,13-16,28H,2,6,8,10,12,17,26H2,1,3-5,7H3/b19-15+,20-13+,27-14+,29-25+
InChIKeyJIRYERDJSOLKOX-VEJBARKBSA-N
XLogP5.56
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine with MolForge

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Related Compounds

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
(4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine
CID 143343651
N'-[7-(4-aminobutylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]butane-1,4-diamine
CID 101917798
N'-[7-(6-aminohexylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]hexane-1,6-diamine
CID 101917799
[4-Ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium
CID 91589718
(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
N'-[(3E)-5-methyl-3-(methyliminomethyl)-4-(pentan-2-ylideneamino)hexa-1,3-dien-2-yl]propane-1,3-diamine
CID 134386465
(2E,5E)-N-[(3Z)-4-[[(Z)-but-2-enylidene]amino]-3-ethenylpenta-1,3-dien-2-yl]-6-methyl-4-methylidene-5-prop-1-en-2-ylocta-2,5-dien-3-amine
CID 134594270
(2E,7Z,11Z,16Z)-2,7,12,17-tetramethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16-nonaene
CID 136620707
(4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine
CID 138565172
N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine
CID 142952320
ethene;(6E)-2-ethenyl-7-ethyl-N-[1-(1-methyl-2-propan-2-ylidene-6-prop-1-en-2-ylpyrimidin-4-yl)ethenyl]deca-3,6-dien-1-amine
CID 143341978

Frequently Asked Questions

What is the IUPAC name of 6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine (CID 143342506) is 6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine is C=C(C)/C(C)=C/C(=N\C(C)=C\C=N\C)C(=C)NCC1=CC(N)=C(CCC)CC=C1.
What is the InChIKey of 6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is JIRYERDJSOLKOX-VEJBARKBSA-N. The full InChI is InChI=1S/C25H36N4/c1-8-10-23-12-9-11-22(16-24(23)26)17-28-21(6)25(15-19(4)18(2)3)29-20(5)13-14-27-7/h9,11,13-16,28H,2,6,8,10,12,17,26H2,1,3-5,7H3/b19-15+,20-13+,27-14+,29-25+.
What are the key properties of 6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine?
6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 392.59 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 143342506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).