3-hydroxy-2-[N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one

C46H52N2O4 — CID 135526191

IUPAC3-hydroxy-2-[N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C(Cc2cccc3ccccc23)=N\CCCCCC/N=C(\Cc2cccc3ccccc23)C2=C(O)CC(C)(C)CC2=O)=C(O)C1
InChIInChI=1S/C46H52N2O4/c1-45(2)27-39(49)43(40(50)28-45)37(25-33-19-13-17-31-15-7-9-21-35(31)33)47-23-11-5-6-12-24-48-38(44-41(51)29-46(3,4)30-42(44)52)26-34-20-14-18-32-16-8-10-22-36(32)34/h7-10,13-22,49,51H,5-6,11-12,23-30H2,1-4H3/b47-37-,48-38+
InChIKeyKMSGYBXLBKXRLH-YXDUBSIXSA-N
MW696.93 g/mol
LogP10.62
Rot. Bonds13

About 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135526191) has the molecular formula C46H52N2O4 and a molecular weight of 696.93 g/mol. Its IUPAC name is 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135526191
Molecular FormulaC46H52N2O4
Molecular Weight696.93 g/mol
Exact Mass696.39
IUPAC Name3-hydroxy-2-[N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C(Cc2cccc3ccccc23)=N\CCCCCC/N=C(\Cc2cccc3ccccc23)C2=C(O)CC(C)(C)CC2=O)=C(O)C1
InChIInChI=1S/C46H52N2O4/c1-45(2)27-39(49)43(40(50)28-45)37(25-33-19-13-17-31-15-7-9-21-35(31)33)47-23-11-5-6-12-24-48-38(44-41(51)29-46(3,4)30-42(44)52)26-34-20-14-18-32-16-8-10-22-36(32)34/h7-10,13-22,49,51H,5-6,11-12,23-30H2,1-4H3/b47-37-,48-38+
InChIKeyKMSGYBXLBKXRLH-YXDUBSIXSA-N
XLogP10.62
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.93
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one with MolForge

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Related Compounds

2-(1-Hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one
CID 91499870
2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one
CID 91569332
5-Anthracen-9-yl-2-(tert-butyliminomethyl)-3-hydroxycyclohex-2-en-1-one
CID 146438212
(2S)-2-[(3,3-dimethyl-10-oxo-2,4-dihydro-1H-phenanthren-9-ylidene)amino]-3-naphthalen-1-ylpropanoic acid
CID 175461377
2-[(3,3-dimethyl-10-oxo-2,4-dihydro-1H-phenanthren-9-ylidene)amino]-3-naphthalen-1-ylpropanoic acid
CID 175461382
2-{1-[(1-Hydroxybutan-2-yl)amino]-2-(naphthalen-1-yl)ethylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135440309
2-(1-Hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one
CID 135460180
(2E)-2-(1-hydroxypentylidene)-3-[6-[[(2E)-2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one
CID 135464494
3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135469136
2-[N-benzyl-C-[5-benzylimino-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)pentyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135476270
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(2-phenylethylimino)pentyl]-N-(2-phenylethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476271
2-[N-benzyl-C-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135480843

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one (CID 135526191) is 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C(Cc2cccc3ccccc23)=N\CCCCCC/N=C(\Cc2cccc3ccccc23)C2=C(O)CC(C)(C)CC2=O)=C(O)C1.
What is the InChIKey of 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is KMSGYBXLBKXRLH-YXDUBSIXSA-N. The full InChI is InChI=1S/C46H52N2O4/c1-45(2)27-39(49)43(40(50)28-45)37(25-33-19-13-17-31-15-7-9-21-35(31)33)47-23-11-5-6-12-24-48-38(44-41(51)29-46(3,4)30-42(44)52)26-34-20-14-18-32-16-8-10-22-36(32)34/h7-10,13-22,49,51H,5-6,11-12,23-30H2,1-4H3/b47-37-,48-38+.
What are the key properties of 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 696.93 g/mol, XLogP of 10.62, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135526191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).