(4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine;ethane

C40H53FN4 — CID 145035273

IUPAC(4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine;ethane
SMILESCC.[H]/N=C(C(=C)N/C(C)=C(C)/C(=C\C=C)c1cccc(F)c1)/C(=C/C(=C)C(/C=C(\C=C)NC(=C)C1CCCC1)=C/C)C(/N)=C\C
InChIInChI=1S/C38H47FN4.C2H6/c1-10-17-35(32-20-16-21-33(39)23-32)26(6)27(7)42-29(9)38(41)36(37(40)13-4)22-25(5)30(11-2)24-34(12-3)43-28(8)31-18-14-15-19-31;1-2/h10-13,16-17,20-24,31,41-43H,1,3,5,8-9,14-15,18-19,40H2,2,4,6-7H3;1-2H3/b27-26+,30-11+,34-24+,35-17+,36-22+,37-13+,41-38+;
InChIKeyILOFCZOSSRJLGY-OTNFAQTISA-N
MW608.89 g/mol
LogP10.49
Rot. Bonds15

About (4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine;ethane

(4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine;ethane (PubChem CID 145035273) has the molecular formula C40H53FN4 and a molecular weight of 608.89 g/mol. Its IUPAC name is (4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine;ethane.

Molecular Properties

Compound Name(4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine;ethane
PubChem CID145035273
Molecular FormulaC40H53FN4
Molecular Weight608.89 g/mol
Exact Mass608.43
IUPAC Name(4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine;ethane
SMILESCC.[H]/N=C(C(=C)N/C(C)=C(C)/C(=C\C=C)c1cccc(F)c1)/C(=C/C(=C)C(/C=C(\C=C)NC(=C)C1CCCC1)=C/C)C(/N)=C\C
InChIInChI=1S/C38H47FN4.C2H6/c1-10-17-35(32-20-16-21-33(39)23-32)26(6)27(7)42-29(9)38(41)36(37(40)13-4)22-25(5)30(11-2)24-34(12-3)43-28(8)31-18-14-15-19-31;1-2/h10-13,16-17,20-24,31,41-43H,1,3,5,8-9,14-15,18-19,40H2,2,4,6-7H3;1-2H3/b27-26+,30-11+,34-24+,35-17+,36-22+,37-13+,41-38+;
InChIKeyILOFCZOSSRJLGY-OTNFAQTISA-N
XLogP10.49
TPSA73.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.89
LogP ≤ 510.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine;ethane with MolForge

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Related Compounds

(4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine
CID 138666150
(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145035005
(2E,4Z)-N-[1-[3-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-8-yl]ethenyl]-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-amine
CID 145035896
(3Z)-N-[1-(4-butyl-2,3-difluorophenyl)-2-methylpropan-2-yl]-3-(cyclopentylmethylidene)-4-methylpenta-1,4-dien-2-amine
CID 154986264
(1Z,3Z)-1-(2,6-difluorophenyl)-3-methyl-5-(5-prop-1-en-2-yl-4H-pyrazol-3-yl)octa-1,3-diene-1,4-diamine
CID 155049168
(3Z)-N-tert-butyl-6-[4-[2-(fluoromethyl)butyl]phenyl]-4-methanimidoyl-3-propylhexa-1,3-dien-2-amine
CID 156230210
(Z)-6-ethyl-1-(3-fluorophenyl)-5-iminonon-3-en-3-amine
CID 172369998
(2Z,5Z)-3-[1-(2,4-difluorophenyl)ethenyl]-7-methyl-4-methylimino-N-(2-methylpentan-2-yl)octa-2,5,7-trien-2-amine
CID 143420668
(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145034858
(1E)-2-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-4-methylpenta-1,3-dien-1-amine
CID 145034904
(4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine
CID 145035274
(3Z,5Z)-N-[(3E,5Z)-3-(C,N-dimethylcarbonimidoyl)-6-(2-ethenyl-6-fluorophenyl)-5-fluorohepta-1,3,5-trien-2-yl]-2,3-dimethylocta-3,5,7-trien-4-amine
CID 172283613

Frequently Asked Questions

What is the IUPAC name of (4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine;ethane?
The IUPAC name of (4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine;ethane (CID 145035273) is (4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine;ethane.
What is the SMILES notation for (4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine;ethane?
The canonical SMILES for (4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine;ethane is CC.[H]/N=C(C(=C)N/C(C)=C(C)/C(=C\C=C)c1cccc(F)c1)/C(=C/C(=C)C(/C=C(\C=C)NC(=C)C1CCCC1)=C/C)C(/N)=C\C.
What is the InChIKey of (4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine;ethane?
The InChIKey is ILOFCZOSSRJLGY-OTNFAQTISA-N. The full InChI is InChI=1S/C38H47FN4.C2H6/c1-10-17-35(32-20-16-21-33(39)23-32)26(6)27(7)42-29(9)38(41)36(37(40)13-4)22-25(5)30(11-2)24-34(12-3)43-28(8)31-18-14-15-19-31;1-2/h10-13,16-17,20-24,31,41-43H,1,3,5,8-9,14-15,18-19,40H2,2,4,6-7H3;1-2H3/b27-26+,30-11+,34-24+,35-17+,36-22+,37-13+,41-38+;.
What are the key properties of (4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine;ethane?
(4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine;ethane has a molecular weight of 608.89 g/mol, XLogP of 10.49, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7E,8E)-4-[(E)-1-aminoprop-1-enyl]-9-N-(1-cyclopentylethenyl)-7-ethylidene-2-N-[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-3-imino-6-methylideneundeca-1,4,8,10-tetraene-2,9-diamine;ethane is sourced from PubChem (CID 145035273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).