4-N-[(2E,8Z)-6-ethyl-7-methyliminodeca-2,4,8-trienyl]-5-methyl-6-[(2E,4E,6E,8Z)-6-[(4-methylpiperazin-1-yl)methyl]deca-2,4,6,8-tetraenimidoyl]cyclohexa-1,5-diene-1,4-diamine;propane

C39H62N6 — CID 143463837

IUPAC4-N-[(2E,8Z)-6-ethyl-7-methyliminodeca-2,4,8-trienyl]-5-methyl-6-[(2E,4E,6E,8Z)-6-[(4-methylpiperazin-1-yl)methyl]deca-2,4,6,8-tetraenimidoyl]cyclohexa-1,5-diene-1,4-diamine;propane
SMILESCCC.[H]/N=C(\C=C\C=C\C(=C/C=C\C)CN1CCN(C)CC1)C1=C(C)C(NC/C=C/C=CC(CC)C(/C=C\C)=N/C)CC=C1N
InChIInChI=1S/C36H54N6.C3H8/c1-7-10-17-30(28-42-26-24-41(6)25-27-42)18-13-14-20-32(37)36-29(4)34(22-21-33(36)38)40-23-15-11-12-19-31(9-3)35(39-5)16-8-2;1-3-2/h7-8,10-21,31,34,37,40H,9,22-28,38H2,1-6H3;3H2,1-2H3/b10-7-,15-11+,16-8-,18-13+,19-12?,20-14+,30-17+,37-32+,39-35+;
InChIKeyYLFJGNSAXBNHKN-COEXPTSVSA-N
MW614.97 g/mol
LogP7.59
Rot. Bonds15

About 4-N-[(2E,8Z)-6-ethyl-7-methyliminodeca-2,4,8-trienyl]-5-methyl-6-[(2E,4E,6E,8Z)-6-[(4-methylpiperazin-1-yl)methyl]deca-2,4,6,8-tetraenimidoyl]cyclohexa-1,5-diene-1,4-diamine;propane

4-N-[(2E,8Z)-6-ethyl-7-methyliminodeca-2,4,8-trienyl]-5-methyl-6-[(2E,4E,6E,8Z)-6-[(4-methylpiperazin-1-yl)methyl]deca-2,4,6,8-tetraenimidoyl]cyclohexa-1,5-diene-1,4-diamine;propane (PubChem CID 143463837) has the molecular formula C39H62N6 and a molecular weight of 614.97 g/mol. Its IUPAC name is 4-N-[(2E,8Z)-6-ethyl-7-methyliminodeca-2,4,8-trienyl]-5-methyl-6-[(2E,4E,6E,8Z)-6-[(4-methylpiperazin-1-yl)methyl]deca-2,4,6,8-tetraenimidoyl]cyclohexa-1,5-diene-1,4-diamine;propane.

Molecular Properties

Compound Name4-N-[(2E,8Z)-6-ethyl-7-methyliminodeca-2,4,8-trienyl]-5-methyl-6-[(2E,4E,6E,8Z)-6-[(4-methylpiperazin-1-yl)methyl]deca-2,4,6,8-tetraenimidoyl]cyclohexa-1,5-diene-1,4-diamine;propane
PubChem CID143463837
Molecular FormulaC39H62N6
Molecular Weight614.97 g/mol
Exact Mass614.50
IUPAC Name4-N-[(2E,8Z)-6-ethyl-7-methyliminodeca-2,4,8-trienyl]-5-methyl-6-[(2E,4E,6E,8Z)-6-[(4-methylpiperazin-1-yl)methyl]deca-2,4,6,8-tetraenimidoyl]cyclohexa-1,5-diene-1,4-diamine;propane
SMILESCCC.[H]/N=C(\C=C\C=C\C(=C/C=C\C)CN1CCN(C)CC1)C1=C(C)C(NC/C=C/C=CC(CC)C(/C=C\C)=N/C)CC=C1N
InChIInChI=1S/C36H54N6.C3H8/c1-7-10-17-30(28-42-26-24-41(6)25-27-42)18-13-14-20-32(37)36-29(4)34(22-21-33(36)38)40-23-15-11-12-19-31(9-3)35(39-5)16-8-2;1-3-2/h7-8,10-21,31,34,37,40H,9,22-28,38H2,1-6H3;3H2,1-2H3/b10-7-,15-11+,16-8-,18-13+,19-12?,20-14+,30-17+,37-32+,39-35+;
InChIKeyYLFJGNSAXBNHKN-COEXPTSVSA-N
XLogP7.59
TPSA80.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.97
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-N-[(2E,8Z)-6-ethyl-7-methyliminodeca-2,4,8-trienyl]-5-methyl-6-[(2E,4E,6E,8Z)-6-[(4-methylpiperazin-1-yl)methyl]deca-2,4,6,8-tetraenimidoyl]cyclohexa-1,5-diene-1,4-diamine;propane with MolForge

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Related Compounds

N',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine
CID 129280133
N-[[(4E)-6-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168936916
(2E,4E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-7-methyl-4-piperazin-1-ylnona-2,4,6-trien-3-amine
CID 168937126
N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937316
[4-[3-(2,5-dimethylhex-2-en-3-ylamino)-5-fluoropiperidin-1-yl]-5-methylidene-6-[(Z)-prop-1-enyl]iminocyclohexa-1,3-dien-1-yl]cyanamide
CID 170238749
3-fluoro-2-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
CID 176691486
(2E,4E,6E)-N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-5,7-dimethyl-4-piperazin-1-ylnona-2,4,6-trien-3-amine
CID 176691520
(2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine
CID 176691534
N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine
CID 168936858
N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(2-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine
CID 168937349
N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine
CID 123314455
7-methyl-4-piperazin-1-yl-N-propan-2-ylcyclohepta-2,4-dien-1-imine
CID 123367938

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2E,8Z)-6-ethyl-7-methyliminodeca-2,4,8-trienyl]-5-methyl-6-[(2E,4E,6E,8Z)-6-[(4-methylpiperazin-1-yl)methyl]deca-2,4,6,8-tetraenimidoyl]cyclohexa-1,5-diene-1,4-diamine;propane?
The IUPAC name of 4-N-[(2E,8Z)-6-ethyl-7-methyliminodeca-2,4,8-trienyl]-5-methyl-6-[(2E,4E,6E,8Z)-6-[(4-methylpiperazin-1-yl)methyl]deca-2,4,6,8-tetraenimidoyl]cyclohexa-1,5-diene-1,4-diamine;propane (CID 143463837) is 4-N-[(2E,8Z)-6-ethyl-7-methyliminodeca-2,4,8-trienyl]-5-methyl-6-[(2E,4E,6E,8Z)-6-[(4-methylpiperazin-1-yl)methyl]deca-2,4,6,8-tetraenimidoyl]cyclohexa-1,5-diene-1,4-diamine;propane.
What is the SMILES notation for 4-N-[(2E,8Z)-6-ethyl-7-methyliminodeca-2,4,8-trienyl]-5-methyl-6-[(2E,4E,6E,8Z)-6-[(4-methylpiperazin-1-yl)methyl]deca-2,4,6,8-tetraenimidoyl]cyclohexa-1,5-diene-1,4-diamine;propane?
The canonical SMILES for 4-N-[(2E,8Z)-6-ethyl-7-methyliminodeca-2,4,8-trienyl]-5-methyl-6-[(2E,4E,6E,8Z)-6-[(4-methylpiperazin-1-yl)methyl]deca-2,4,6,8-tetraenimidoyl]cyclohexa-1,5-diene-1,4-diamine;propane is CCC.[H]/N=C(\C=C\C=C\C(=C/C=C\C)CN1CCN(C)CC1)C1=C(C)C(NC/C=C/C=CC(CC)C(/C=C\C)=N/C)CC=C1N.
What is the InChIKey of 4-N-[(2E,8Z)-6-ethyl-7-methyliminodeca-2,4,8-trienyl]-5-methyl-6-[(2E,4E,6E,8Z)-6-[(4-methylpiperazin-1-yl)methyl]deca-2,4,6,8-tetraenimidoyl]cyclohexa-1,5-diene-1,4-diamine;propane?
The InChIKey is YLFJGNSAXBNHKN-COEXPTSVSA-N. The full InChI is InChI=1S/C36H54N6.C3H8/c1-7-10-17-30(28-42-26-24-41(6)25-27-42)18-13-14-20-32(37)36-29(4)34(22-21-33(36)38)40-23-15-11-12-19-31(9-3)35(39-5)16-8-2;1-3-2/h7-8,10-21,31,34,37,40H,9,22-28,38H2,1-6H3;3H2,1-2H3/b10-7-,15-11+,16-8-,18-13+,19-12?,20-14+,30-17+,37-32+,39-35+;.
What are the key properties of 4-N-[(2E,8Z)-6-ethyl-7-methyliminodeca-2,4,8-trienyl]-5-methyl-6-[(2E,4E,6E,8Z)-6-[(4-methylpiperazin-1-yl)methyl]deca-2,4,6,8-tetraenimidoyl]cyclohexa-1,5-diene-1,4-diamine;propane?
4-N-[(2E,8Z)-6-ethyl-7-methyliminodeca-2,4,8-trienyl]-5-methyl-6-[(2E,4E,6E,8Z)-6-[(4-methylpiperazin-1-yl)methyl]deca-2,4,6,8-tetraenimidoyl]cyclohexa-1,5-diene-1,4-diamine;propane has a molecular weight of 614.97 g/mol, XLogP of 7.59, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2E,8Z)-6-ethyl-7-methyliminodeca-2,4,8-trienyl]-5-methyl-6-[(2E,4E,6E,8Z)-6-[(4-methylpiperazin-1-yl)methyl]deca-2,4,6,8-tetraenimidoyl]cyclohexa-1,5-diene-1,4-diamine;propane is sourced from PubChem (CID 143463837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).