2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine;4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde;bis(6-(4-methoxyphenoxy)hexyl prop-2-enoate)

C67H93N3O13S — CID 145376090

About 2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine;4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde;bis(6-(4-methoxyphenoxy)hexyl prop-2-enoate)

2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine;4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde;bis(6-(4-methoxyphenoxy)hexyl prop-2-enoate) (PubChem CID 145376090) has the molecular formula C67H93N3O13S and a molecular weight of 1180.56 g/mol. Its IUPAC name is 2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine;4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde;bis(6-(4-methoxyphenoxy)hexyl prop-2-enoate).

Molecular Properties

• Compound Name: 2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine;4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde;bis(6-(4-methoxyphenoxy)hexyl prop-2-enoate)
• PubChem CID: 145376090
• Molecular Formula: C67H93N3O13S
• Molecular Weight: 1180.56 g/mol
• Exact Mass: 1179.64
• IUPAC Name: 2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine;4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde;bis(6-(4-methoxyphenoxy)hexyl prop-2-enoate)
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC)cc1.C=CC(=O)OCCCCCCOc1ccc(OC)cc1.C=Nc1ccccc1SCNCCOCC.[H]/N=C/c1cc(OCC2CCC(C=O)CC2)ccc1OCC1CCC(C=O)CC1
• InChI: InChI=1S/C23H31NO4.2C16H22O4.C12H18N2OS/c24-12-21-11-22(27-15-19-5-1-17(13-25)2-6-19)9-10-23(21)28-16-20-7-3-18(14-26)4-8-20;2*1-3-16(17)20-13-7-5-4-6-12-19-15-10-8-14(18-2)9-11-15;1-3-15-9-8-14-10-16-12-7-5-4-6-11(12)13-2/h9-14,17-20,24H,1-8,15-16H2;2*3,8-11H,1,4-7,12-13H2,2H3;4-7,14H,2-3,8-10H2,1H3/b24-12+
• InChIKey: FXZRLUKALUNEAH-VFTBONLLSA-N
• XLogP: 13.87
• TPSA: 199.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.56
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine;4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde;bis(6-(4-methoxyphenoxy)hexyl prop-2-enoate)?

The IUPAC name of 2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine;4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde;bis(6-(4-methoxyphenoxy)hexyl prop-2-enoate) (CID 145376090) is 2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine;4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde;bis(6-(4-methoxyphenoxy)hexyl prop-2-enoate).

What is the SMILES notation for 2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine;4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde;bis(6-(4-methoxyphenoxy)hexyl prop-2-enoate)?

The canonical SMILES for 2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine;4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde;bis(6-(4-methoxyphenoxy)hexyl prop-2-enoate) is C=CC(=O)OCCCCCCOc1ccc(OC)cc1.C=CC(=O)OCCCCCCOc1ccc(OC)cc1.C=Nc1ccccc1SCNCCOCC.[H]/N=C/c1cc(OCC2CCC(C=O)CC2)ccc1OCC1CCC(C=O)CC1.

What is the InChIKey of 2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine;4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde;bis(6-(4-methoxyphenoxy)hexyl prop-2-enoate)?

The InChIKey is FXZRLUKALUNEAH-VFTBONLLSA-N. The full InChI is InChI=1S/C23H31NO4.2C16H22O4.C12H18N2OS/c24-12-21-11-22(27-15-19-5-1-17(13-25)2-6-19)9-10-23(21)28-16-20-7-3-18(14-26)4-8-20;2*1-3-16(17)20-13-7-5-4-6-12-19-15-10-8-14(18-2)9-11-15;1-3-15-9-8-14-10-16-12-7-5-4-6-11(12)13-2/h9-14,17-20,24H,1-8,15-16H2;2*3,8-11H,1,4-7,12-13H2,2H3;4-7,14H,2-3,8-10H2,1H3/b24-12+;;;.

What are the key properties of 2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine;4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde;bis(6-(4-methoxyphenoxy)hexyl prop-2-enoate)?

2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine;4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde;bis(6-(4-methoxyphenoxy)hexyl prop-2-enoate) has a molecular weight of 1180.56 g/mol, XLogP of 13.87, 37 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine;4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde;bis(6-(4-methoxyphenoxy)hexyl prop-2-enoate) is sourced from PubChem (CID 145376090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).