2-[4-[(1E)-1-[6-[1-[4-[(E)-1-aminobut-1-en-2-yl]cyclohexa-1,5-dien-1-yl]-2-[[(2E)-1-cyclohex-2-en-1-ylpenta-2,4-dien-2-yl]amino]ethyl]cyclohex-2-en-1-ylidene]ethyl]cyclohexa-1,3-dien-1-yl]-6-ethylheptane-1,7-diamine

C46H70N4 — CID 88933751

IUPAC2-[4-[(1E)-1-[6-[1-[4-[(E)-1-aminobut-1-en-2-yl]cyclohexa-1,5-dien-1-yl]-2-[[(2E)-1-cyclohex-2-en-1-ylpenta-2,4-dien-2-yl]amino]ethyl]cyclohex-2-en-1-ylidene]ethyl]cyclohexa-1,3-dien-1-yl]-6-ethylheptane-1,7-diamine
SMILESC=C/C=C(\CC1C=CCCC1)NCC(C1=CCC(/C(=C/N)CC)C=C1)C1CCC=C/C1=C(/C)C1=CC=C(C(CN)CCCC(CC)CN)CC1
InChIInChI=1S/C46H70N4/c1-5-14-43(29-36-15-9-8-10-16-36)50-33-46(41-27-25-39(26-28-41)37(7-3)31-48)45-20-12-11-19-44(45)34(4)38-21-23-40(24-22-38)42(32-49)18-13-17-35(6-2)30-47/h5,9,11,14-15,19,21,23,25,27-28,31,35-36,39,42,45-46,50H,1,6-8,10,12-13,16-18,20,22,24,26,29-30,32-33,47-49H2,2-4H3/b37-31+,43-14+,44-34+
InChIKeyHLBIHXOQPLGQOL-JNNQWTBNSA-N
MW679.09 g/mol
LogP10.42
Rot. Bonds19

About 2-[4-[(1E)-1-[6-[1-[4-[(E)-1-aminobut-1-en-2-yl]cyclohexa-1,5-dien-1-yl]-2-[[(2E)-1-cyclohex-2-en-1-ylpenta-2,4-dien-2-yl]amino]ethyl]cyclohex-2-en-1-ylidene]ethyl]cyclohexa-1,3-dien-1-yl]-6-ethylheptane-1,7-diamine

2-[4-[(1E)-1-[6-[1-[4-[(E)-1-aminobut-1-en-2-yl]cyclohexa-1,5-dien-1-yl]-2-[[(2E)-1-cyclohex-2-en-1-ylpenta-2,4-dien-2-yl]amino]ethyl]cyclohex-2-en-1-ylidene]ethyl]cyclohexa-1,3-dien-1-yl]-6-ethylheptane-1,7-diamine (PubChem CID 88933751) has the molecular formula C46H70N4 and a molecular weight of 679.09 g/mol. Its IUPAC name is 2-[4-[(1E)-1-[6-[1-[4-[(E)-1-aminobut-1-en-2-yl]cyclohexa-1,5-dien-1-yl]-2-[[(2E)-1-cyclohex-2-en-1-ylpenta-2,4-dien-2-yl]amino]ethyl]cyclohex-2-en-1-ylidene]ethyl]cyclohexa-1,3-dien-1-yl]-6-ethylheptane-1,7-diamine.

Molecular Properties

Compound Name2-[4-[(1E)-1-[6-[1-[4-[(E)-1-aminobut-1-en-2-yl]cyclohexa-1,5-dien-1-yl]-2-[[(2E)-1-cyclohex-2-en-1-ylpenta-2,4-dien-2-yl]amino]ethyl]cyclohex-2-en-1-ylidene]ethyl]cyclohexa-1,3-dien-1-yl]-6-ethylheptane-1,7-diamine
PubChem CID88933751
Molecular FormulaC46H70N4
Molecular Weight679.09 g/mol
Exact Mass678.56
IUPAC Name2-[4-[(1E)-1-[6-[1-[4-[(E)-1-aminobut-1-en-2-yl]cyclohexa-1,5-dien-1-yl]-2-[[(2E)-1-cyclohex-2-en-1-ylpenta-2,4-dien-2-yl]amino]ethyl]cyclohex-2-en-1-ylidene]ethyl]cyclohexa-1,3-dien-1-yl]-6-ethylheptane-1,7-diamine
SMILESC=C/C=C(\CC1C=CCCC1)NCC(C1=CCC(/C(=C/N)CC)C=C1)C1CCC=C/C1=C(/C)C1=CC=C(C(CN)CCCC(CC)CN)CC1
InChIInChI=1S/C46H70N4/c1-5-14-43(29-36-15-9-8-10-16-36)50-33-46(41-27-25-39(26-28-41)37(7-3)31-48)45-20-12-11-19-44(45)34(4)38-21-23-40(24-22-38)42(32-49)18-13-17-35(6-2)30-47/h5,9,11,14-15,19,21,23,25,27-28,31,35-36,39,42,45-46,50H,1,6-8,10,12-13,16-18,20,22,24,26,29-30,32-33,47-49H2,2-4H3/b37-31+,43-14+,44-34+
InChIKeyHLBIHXOQPLGQOL-JNNQWTBNSA-N
XLogP10.42
TPSA90.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.09
LogP ≤ 510.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(1E)-1-[6-[1-[4-[(E)-1-aminobut-1-en-2-yl]cyclohexa-1,5-dien-1-yl]-2-[[(2E)-1-cyclohex-2-en-1-ylpenta-2,4-dien-2-yl]amino]ethyl]cyclohex-2-en-1-ylidene]ethyl]cyclohexa-1,3-dien-1-yl]-6-ethylheptane-1,7-diamine with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine
CID 167385561
N'-[3-[3-[4-(10b,10c-dihydropyren-4-yl)butylamino]propylamino]propyl]-N-ethylpropane-1,3-diamine
CID 59548026
2-(3,5-diethylcyclohexa-2,4-dien-1-yl)-2-propyl-1H-pyridine
CID 66979181
6-[4-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-N-cyclohexyl-3-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-amine
CID 67951351
4-[4-[4-[4-(5-butyl-4-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydro-1H-pyrrole
CID 67951354
N-[2-[3-[4-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]butyl]-6-(2,3-dihydro-1H-pyrrol-4-yl)-3-ethylheptyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
CID 67951369
N-[(2S)-2-(2-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[4-[4-[(2S)-5-methylheptan-2-yl]cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hexyl]-3,4,5,6,7,8-hexahydronaphthalen-2-amine
CID 67951370
(6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene
CID 67951373
(6Z,10E)-2-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)cyclohexa-1,5-dien-1-yl]-4-(1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12-triene
CID 67951385
(E)-2-[4-[1-[2-[2-(1,2,4a,7,8,8a-hexahydronaphthalen-2-ylamino)-1-(3-cyclohex-3-en-1-ylcyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-6-ethylhept-1-ene-1,7-diamine
CID 67951456
(10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-(4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-2-[3-(2,3-dihydro-1H-pyrrol-2-yl)cyclohexyl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-diene
CID 67951471
(4aR)-N-[2-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[(2E)-2-[1-[4-[4-[(Z)-oct-3-en-2-yl]-1,2,7,8-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
CID 67951487

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1E)-1-[6-[1-[4-[(E)-1-aminobut-1-en-2-yl]cyclohexa-1,5-dien-1-yl]-2-[[(2E)-1-cyclohex-2-en-1-ylpenta-2,4-dien-2-yl]amino]ethyl]cyclohex-2-en-1-ylidene]ethyl]cyclohexa-1,3-dien-1-yl]-6-ethylheptane-1,7-diamine?
The IUPAC name of 2-[4-[(1E)-1-[6-[1-[4-[(E)-1-aminobut-1-en-2-yl]cyclohexa-1,5-dien-1-yl]-2-[[(2E)-1-cyclohex-2-en-1-ylpenta-2,4-dien-2-yl]amino]ethyl]cyclohex-2-en-1-ylidene]ethyl]cyclohexa-1,3-dien-1-yl]-6-ethylheptane-1,7-diamine (CID 88933751) is 2-[4-[(1E)-1-[6-[1-[4-[(E)-1-aminobut-1-en-2-yl]cyclohexa-1,5-dien-1-yl]-2-[[(2E)-1-cyclohex-2-en-1-ylpenta-2,4-dien-2-yl]amino]ethyl]cyclohex-2-en-1-ylidene]ethyl]cyclohexa-1,3-dien-1-yl]-6-ethylheptane-1,7-diamine.
What is the SMILES notation for 2-[4-[(1E)-1-[6-[1-[4-[(E)-1-aminobut-1-en-2-yl]cyclohexa-1,5-dien-1-yl]-2-[[(2E)-1-cyclohex-2-en-1-ylpenta-2,4-dien-2-yl]amino]ethyl]cyclohex-2-en-1-ylidene]ethyl]cyclohexa-1,3-dien-1-yl]-6-ethylheptane-1,7-diamine?
The canonical SMILES for 2-[4-[(1E)-1-[6-[1-[4-[(E)-1-aminobut-1-en-2-yl]cyclohexa-1,5-dien-1-yl]-2-[[(2E)-1-cyclohex-2-en-1-ylpenta-2,4-dien-2-yl]amino]ethyl]cyclohex-2-en-1-ylidene]ethyl]cyclohexa-1,3-dien-1-yl]-6-ethylheptane-1,7-diamine is C=C/C=C(\CC1C=CCCC1)NCC(C1=CCC(/C(=C/N)CC)C=C1)C1CCC=C/C1=C(/C)C1=CC=C(C(CN)CCCC(CC)CN)CC1.
What is the InChIKey of 2-[4-[(1E)-1-[6-[1-[4-[(E)-1-aminobut-1-en-2-yl]cyclohexa-1,5-dien-1-yl]-2-[[(2E)-1-cyclohex-2-en-1-ylpenta-2,4-dien-2-yl]amino]ethyl]cyclohex-2-en-1-ylidene]ethyl]cyclohexa-1,3-dien-1-yl]-6-ethylheptane-1,7-diamine?
The InChIKey is HLBIHXOQPLGQOL-JNNQWTBNSA-N. The full InChI is InChI=1S/C46H70N4/c1-5-14-43(29-36-15-9-8-10-16-36)50-33-46(41-27-25-39(26-28-41)37(7-3)31-48)45-20-12-11-19-44(45)34(4)38-21-23-40(24-22-38)42(32-49)18-13-17-35(6-2)30-47/h5,9,11,14-15,19,21,23,25,27-28,31,35-36,39,42,45-46,50H,1,6-8,10,12-13,16-18,20,22,24,26,29-30,32-33,47-49H2,2-4H3/b37-31+,43-14+,44-34+.
What are the key properties of 2-[4-[(1E)-1-[6-[1-[4-[(E)-1-aminobut-1-en-2-yl]cyclohexa-1,5-dien-1-yl]-2-[[(2E)-1-cyclohex-2-en-1-ylpenta-2,4-dien-2-yl]amino]ethyl]cyclohex-2-en-1-ylidene]ethyl]cyclohexa-1,3-dien-1-yl]-6-ethylheptane-1,7-diamine?
2-[4-[(1E)-1-[6-[1-[4-[(E)-1-aminobut-1-en-2-yl]cyclohexa-1,5-dien-1-yl]-2-[[(2E)-1-cyclohex-2-en-1-ylpenta-2,4-dien-2-yl]amino]ethyl]cyclohex-2-en-1-ylidene]ethyl]cyclohexa-1,3-dien-1-yl]-6-ethylheptane-1,7-diamine has a molecular weight of 679.09 g/mol, XLogP of 10.42, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1E)-1-[6-[1-[4-[(E)-1-aminobut-1-en-2-yl]cyclohexa-1,5-dien-1-yl]-2-[[(2E)-1-cyclohex-2-en-1-ylpenta-2,4-dien-2-yl]amino]ethyl]cyclohex-2-en-1-ylidene]ethyl]cyclohexa-1,3-dien-1-yl]-6-ethylheptane-1,7-diamine is sourced from PubChem (CID 88933751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).