(E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine

C46H67N5 — CID 88933588

IUPAC(E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine
SMILES[H]/N=C/C(C/C=C\C(=C/N)\C(=C\C=C(/C)C1=C2CCC=CC2=C(C/N=C(\CCCC)CCCCN)CC1)CNC1=CC[C@H]2CCC=CC2=C1)CCC
InChIInChI=1S/C46H67N5/c1-4-6-19-42(20-11-12-29-47)50-34-41-26-28-44(46-22-10-9-21-45(41)46)35(3)23-24-40(39(32-49)18-13-15-36(31-48)14-5-2)33-51-43-27-25-37-16-7-8-17-38(37)30-43/h8-9,13,17-18,21,23-24,27,30-32,36-37,48,51H,4-7,10-12,14-16,19-20,22,25-26,28-29,33-34,47,49H2,1-3H3/b18-13-,35-23+,39-32+,40-24+,48-31+,50-42+/t36?,37-/m1/s1
InChIKeyCCQKTQSOTRMUCA-GDSYBANHSA-N
MW690.08 g/mol
LogP10.98
Rot. Bonds21

About (E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine

(E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine (PubChem CID 88933588) has the molecular formula C46H67N5 and a molecular weight of 690.08 g/mol. Its IUPAC name is (E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine.

Molecular Properties

Compound Name(E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine
PubChem CID88933588
Molecular FormulaC46H67N5
Molecular Weight690.08 g/mol
Exact Mass689.54
IUPAC Name(E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine
SMILES[H]/N=C/C(C/C=C\C(=C/N)\C(=C\C=C(/C)C1=C2CCC=CC2=C(C/N=C(\CCCC)CCCCN)CC1)CNC1=CC[C@H]2CCC=CC2=C1)CCC
InChIInChI=1S/C46H67N5/c1-4-6-19-42(20-11-12-29-47)50-34-41-26-28-44(46-22-10-9-21-45(41)46)35(3)23-24-40(39(32-49)18-13-15-36(31-48)14-5-2)33-51-43-27-25-37-16-7-8-17-38(37)30-43/h8-9,13,17-18,21,23-24,27,30-32,36-37,48,51H,4-7,10-12,14-16,19-20,22,25-26,28-29,33-34,47,49H2,1-3H3/b18-13-,35-23+,39-32+,40-24+,48-31+,50-42+/t36?,37-/m1/s1
InChIKeyCCQKTQSOTRMUCA-GDSYBANHSA-N
XLogP10.98
TPSA100.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.08
LogP ≤ 510.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine?
The IUPAC name of (E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine (CID 88933588) is (E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine.
What is the SMILES notation for (E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine?
The canonical SMILES for (E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine is [H]/N=C/C(C/C=C\C(=C/N)\C(=C\C=C(/C)C1=C2CCC=CC2=C(C/N=C(\CCCC)CCCCN)CC1)CNC1=CC[C@H]2CCC=CC2=C1)CCC.
What is the InChIKey of (E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine?
The InChIKey is CCQKTQSOTRMUCA-GDSYBANHSA-N. The full InChI is InChI=1S/C46H67N5/c1-4-6-19-42(20-11-12-29-47)50-34-41-26-28-44(46-22-10-9-21-45(41)46)35(3)23-24-40(39(32-49)18-13-15-36(31-48)14-5-2)33-51-43-27-25-37-16-7-8-17-38(37)30-43/h8-9,13,17-18,21,23-24,27,30-32,36-37,48,51H,4-7,10-12,14-16,19-20,22,25-26,28-29,33-34,47,49H2,1-3H3/b18-13-,35-23+,39-32+,40-24+,48-31+,50-42+/t36?,37-/m1/s1.
What are the key properties of (E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine?
(E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine has a molecular weight of 690.08 g/mol, XLogP of 10.98, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine is sourced from PubChem (CID 88933588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).