18,21-diheptyl-18,21-dioctyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine

C62H81NO — CID 167114341

About 18,21-diheptyl-18,21-dioctyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine

18,21-diheptyl-18,21-dioctyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine (PubChem CID 167114341) has the molecular formula C62H81NO and a molecular weight of 856.34 g/mol. Its IUPAC name is 18,21-diheptyl-18,21-dioctyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine.

Molecular Properties

• Compound Name: 18,21-diheptyl-18,21-dioctyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine
• PubChem CID: 167114341
• Molecular Formula: C62H81NO
• Molecular Weight: 856.34 g/mol
• Exact Mass: 855.63
• IUPAC Name: 18,21-diheptyl-18,21-dioctyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine
• SMILES: CCCCCCCCC1(CCCCCCC)c2cc(Nc3ccccc3)ccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccccc2C1(CCCCCCC)CCCCCCCC
• InChI: InChI=1S/C62H81NO/c1-5-9-13-17-21-32-43-61(42-30-19-15-11-7-3)52-38-28-26-36-49(52)55-56-51-37-27-29-39-54(51)64-60(56)57-50-41-40-48(63-47-34-24-23-25-35-47)46-53(50)62(59(57)58(55)61,44-31-20-16-12-8-4)45-33-22-18-14-10-6-2/h23-29,34-41,46,63H,5-22,30-33,42-45H2,1-4H3
• InChIKey: VEDHBFLHPQTMOE-UHFFFAOYSA-N
• XLogP: 20.08
• TPSA: 25.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 28
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.34
LogP ≤ 5	20.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18,21-diheptyl-18,21-dioctyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine?

The IUPAC name of 18,21-diheptyl-18,21-dioctyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine (CID 167114341) is 18,21-diheptyl-18,21-dioctyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine.

What is the SMILES notation for 18,21-diheptyl-18,21-dioctyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine?

The canonical SMILES for 18,21-diheptyl-18,21-dioctyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine is CCCCCCCCC1(CCCCCCC)c2cc(Nc3ccccc3)ccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccccc2C1(CCCCCCC)CCCCCCCC.

What is the InChIKey of 18,21-diheptyl-18,21-dioctyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine?

The InChIKey is VEDHBFLHPQTMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H81NO/c1-5-9-13-17-21-32-43-61(42-30-19-15-11-7-3)52-38-28-26-36-49(52)55-56-51-37-27-29-39-54(51)64-60(56)57-50-41-40-48(63-47-34-24-23-25-35-47)46-53(50)62(59(57)58(55)61,44-31-20-16-12-8-4)45-33-22-18-14-10-6-2/h23-29,34-41,46,63H,5-22,30-33,42-45H2,1-4H3.

What are the key properties of 18,21-diheptyl-18,21-dioctyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine?

18,21-diheptyl-18,21-dioctyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine has a molecular weight of 856.34 g/mol, XLogP of 20.08, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18,21-diheptyl-18,21-dioctyl-N-phenyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine is sourced from PubChem (CID 167114341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).