1-methyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(1-methylpyridin-1-ium-4-carbonyl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]pyridin-1-ium-4-carboxamide

C62H78N4O6+2 — CID 10748898

About 1-methyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(1-methylpyridin-1-ium-4-carbonyl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]pyridin-1-ium-4-carboxamide

1-methyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(1-methylpyridin-1-ium-4-carbonyl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]pyridin-1-ium-4-carboxamide (PubChem CID 10748898) has the molecular formula C62H78N4O6+2 and a molecular weight of 975.33 g/mol. Its IUPAC name is 1-methyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(1-methylpyridin-1-ium-4-carbonyl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(1-methylpyridin-1-ium-4-carbonyl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]pyridin-1-ium-4-carboxamide
• PubChem CID: 10748898
• Molecular Formula: C62H78N4O6+2
• Molecular Weight: 975.33 g/mol
• Exact Mass: 974.59
• IUPAC Name: 1-methyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(1-methylpyridin-1-ium-4-carbonyl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]pyridin-1-ium-4-carboxamide
• SMILES: C[n+]1ccc(C(=O)NCCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCNC(=O)c2cc[n+](C)cc2)Cc2cc(C(C)(C)C)cc(c2O)C3)cc1
• InChI: InChI=1S/C62H76N4O6/c1-59(2,3)49-31-41-27-45-35-51(61(7,8)9)37-47(55(45)71-25-19-63-57(69)39-15-21-65(13)22-16-39)29-43-33-50(60(4,5)6)34-44(54(43)68)30-48-38-52(62(10,11)12)36-46(28-42(32-49)53(41)67)56(48)72-26-20-64-58(70)40-17-23-66(14)24-18-40/h15-18,21-24,31-38H,19-20,25-30H2,1-14H3,(H2-2,63,64,67,68,69,70)/p+2
• InChIKey: LDYBIHDTGJLJGC-UHFFFAOYSA-P
• XLogP: 10.23
• TPSA: 124.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.33
LogP ≤ 5	10.23
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(1-methylpyridin-1-ium-4-carbonyl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]pyridin-1-ium-4-carboxamide?

The IUPAC name of 1-methyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(1-methylpyridin-1-ium-4-carbonyl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]pyridin-1-ium-4-carboxamide (CID 10748898) is 1-methyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(1-methylpyridin-1-ium-4-carbonyl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]pyridin-1-ium-4-carboxamide.

What is the SMILES notation for 1-methyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(1-methylpyridin-1-ium-4-carbonyl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]pyridin-1-ium-4-carboxamide?

The canonical SMILES for 1-methyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(1-methylpyridin-1-ium-4-carbonyl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]pyridin-1-ium-4-carboxamide is C[n+]1ccc(C(=O)NCCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCNC(=O)c2cc[n+](C)cc2)Cc2cc(C(C)(C)C)cc(c2O)C3)cc1.

What is the InChIKey of 1-methyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(1-methylpyridin-1-ium-4-carbonyl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]pyridin-1-ium-4-carboxamide?

The InChIKey is LDYBIHDTGJLJGC-UHFFFAOYSA-P. The full InChI is InChI=1S/C62H76N4O6/c1-59(2,3)49-31-41-27-45-35-51(61(7,8)9)37-47(55(45)71-25-19-63-57(69)39-15-21-65(13)22-16-39)29-43-33-50(60(4,5)6)34-44(54(43)68)30-48-38-52(62(10,11)12)36-46(28-42(32-49)53(41)67)56(48)72-26-20-64-58(70)40-17-23-66(14)24-18-40/h15-18,21-24,31-38H,19-20,25-30H2,1-14H3,(H2-2,63,64,67,68,69,70)/p+2.

What are the key properties of 1-methyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(1-methylpyridin-1-ium-4-carbonyl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]pyridin-1-ium-4-carboxamide?

1-methyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(1-methylpyridin-1-ium-4-carbonyl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]pyridin-1-ium-4-carboxamide has a molecular weight of 975.33 g/mol, XLogP of 10.23, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(1-methylpyridin-1-ium-4-carbonyl)amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 10748898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).