15-butyl-N-[11-(2,4-dimethylphenyl)-14,14,19-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,4-dimethyl-6-propan-2-ylphenyl)-15,25,25-trioctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine

C95H111NO2 — CID 167112609

About 15-butyl-N-[11-(2,4-dimethylphenyl)-14,14,19-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,4-dimethyl-6-propan-2-ylphenyl)-15,25,25-trioctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine

15-butyl-N-[11-(2,4-dimethylphenyl)-14,14,19-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,4-dimethyl-6-propan-2-ylphenyl)-15,25,25-trioctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine (PubChem CID 167112609) has the molecular formula C95H111NO2 and a molecular weight of 1298.94 g/mol. Its IUPAC name is 15-butyl-N-[11-(2,4-dimethylphenyl)-14,14,19-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,4-dimethyl-6-propan-2-ylphenyl)-15,25,25-trioctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine.

Molecular Properties

• Compound Name: 15-butyl-N-[11-(2,4-dimethylphenyl)-14,14,19-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,4-dimethyl-6-propan-2-ylphenyl)-15,25,25-trioctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine
• PubChem CID: 167112609
• Molecular Formula: C95H111NO2
• Molecular Weight: 1298.94 g/mol
• Exact Mass: 1297.86
• IUPAC Name: 15-butyl-N-[11-(2,4-dimethylphenyl)-14,14,19-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,4-dimethyl-6-propan-2-ylphenyl)-15,25,25-trioctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(N(c3cc(C)c4c(c3)C(C)(C)c3cc(-c5ccc(C)cc5C)c5oc6ccccc6c5c3-4)c3c(C)cc(C)cc3C(C)C)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCC)CCCCCCCC
• InChI: InChI=1S/C95H111NO2/c1-14-18-22-25-28-35-49-94(48-21-17-4)77-46-47-85-88(71-38-31-33-40-83(71)97-85)87(77)76-60-79-74(58-80(76)94)70-45-43-67(56-78(70)95(79,50-36-29-26-23-19-15-2)51-37-30-27-24-20-16-3)96(91-66(11)53-63(8)54-73(91)61(5)6)68-55-65(10)86-81(57-68)93(12,13)82-59-75(69-44-42-62(7)52-64(69)9)92-89(90(82)86)72-39-32-34-41-84(72)98-92/h31-34,38-47,52-61H,14-30,35-37,48-51H2,1-13H3
• InChIKey: GLTIIEHGDDBELM-UHFFFAOYSA-N
• XLogP: 29.57
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 29
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1298.94
LogP ≤ 5	29.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-butyl-N-[11-(2,4-dimethylphenyl)-14,14,19-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,4-dimethyl-6-propan-2-ylphenyl)-15,25,25-trioctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine?

The IUPAC name of 15-butyl-N-[11-(2,4-dimethylphenyl)-14,14,19-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,4-dimethyl-6-propan-2-ylphenyl)-15,25,25-trioctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine (CID 167112609) is 15-butyl-N-[11-(2,4-dimethylphenyl)-14,14,19-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,4-dimethyl-6-propan-2-ylphenyl)-15,25,25-trioctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine.

What is the SMILES notation for 15-butyl-N-[11-(2,4-dimethylphenyl)-14,14,19-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,4-dimethyl-6-propan-2-ylphenyl)-15,25,25-trioctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine?

The canonical SMILES for 15-butyl-N-[11-(2,4-dimethylphenyl)-14,14,19-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,4-dimethyl-6-propan-2-ylphenyl)-15,25,25-trioctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine is CCCCCCCCC1(CCCCCCCC)c2cc(N(c3cc(C)c4c(c3)C(C)(C)c3cc(-c5ccc(C)cc5C)c5oc6ccccc6c5c3-4)c3c(C)cc(C)cc3C(C)C)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCC)CCCCCCCC.

What is the InChIKey of 15-butyl-N-[11-(2,4-dimethylphenyl)-14,14,19-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,4-dimethyl-6-propan-2-ylphenyl)-15,25,25-trioctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine?

The InChIKey is GLTIIEHGDDBELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H111NO2/c1-14-18-22-25-28-35-49-94(48-21-17-4)77-46-47-85-88(71-38-31-33-40-83(71)97-85)87(77)76-60-79-74(58-80(76)94)70-45-43-67(56-78(70)95(79,50-36-29-26-23-19-15-2)51-37-30-27-24-20-16-3)96(91-66(11)53-63(8)54-73(91)61(5)6)68-55-65(10)86-81(57-68)93(12,13)82-59-75(69-44-42-62(7)52-64(69)9)92-89(90(82)86)72-39-32-34-41-84(72)98-92/h31-34,38-47,52-61H,14-30,35-37,48-51H2,1-13H3.

What are the key properties of 15-butyl-N-[11-(2,4-dimethylphenyl)-14,14,19-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,4-dimethyl-6-propan-2-ylphenyl)-15,25,25-trioctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine?

15-butyl-N-[11-(2,4-dimethylphenyl)-14,14,19-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,4-dimethyl-6-propan-2-ylphenyl)-15,25,25-trioctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine has a molecular weight of 1298.94 g/mol, XLogP of 29.57, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-butyl-N-[11-(2,4-dimethylphenyl)-14,14,19-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,4-dimethyl-6-propan-2-ylphenyl)-15,25,25-trioctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine is sourced from PubChem (CID 167112609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).