1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine

C40H51N3O5 — CID 163083685

About 1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine

1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine (PubChem CID 163083685) has the molecular formula C40H51N3O5 and a molecular weight of 653.86 g/mol. Its IUPAC name is 1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine
• PubChem CID: 163083685
• Molecular Formula: C40H51N3O5
• Molecular Weight: 653.86 g/mol
• Exact Mass: 653.38
• IUPAC Name: 1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine
• SMILES: CCc1cc(O)cc2ccc(COc3cc(CCC(=O)C[C@@H](O)CCCCCCCc4cccc(N/C(N)=N/C)c4)ccc3OC)cc12
• InChI: InChI=1S/C40H51N3O5/c1-4-31-24-36(46)25-32-18-15-30(22-37(31)32)27-48-39-23-29(17-20-38(39)47-3)16-19-35(45)26-34(44)14-9-7-5-6-8-11-28-12-10-13-33(21-28)43-40(41)42-2/h10,12-13,15,17-18,20-25,34,44,46H,4-9,11,14,16,19,26-27H2,1-3H3,(H3,41,42,43)/t34-/m0/s1
• InChIKey: MWMFBJIECBHTGB-UMSFTDKQSA-N
• XLogP: 7.89
• TPSA: 126.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine?

The IUPAC name of 1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine (CID 163083685) is 1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine.

What is the SMILES notation for 1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine?

The canonical SMILES for 1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine is CCc1cc(O)cc2ccc(COc3cc(CCC(=O)C[C@@H](O)CCCCCCCc4cccc(N/C(N)=N/C)c4)ccc3OC)cc12.

What is the InChIKey of 1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine?

The InChIKey is MWMFBJIECBHTGB-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H51N3O5/c1-4-31-24-36(46)25-32-18-15-30(22-37(31)32)27-48-39-23-29(17-20-38(39)47-3)16-19-35(45)26-34(44)14-9-7-5-6-8-11-28-12-10-13-33(21-28)43-40(41)42-2/h10,12-13,15,17-18,20-25,34,44,46H,4-9,11,14,16,19,26-27H2,1-3H3,(H3,41,42,43)/t34-/m0/s1.

What are the key properties of 1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine?

1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine has a molecular weight of 653.86 g/mol, XLogP of 7.89, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine is sourced from PubChem (CID 163083685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).