[3-[dimethylamino(hydroxy)methyl]pyridin-1-ium-1-yl]methyl 3-[(3S,11Z,15Z,18E)-22-amino-14-ethyl-9-(1-hexoxyethyl)-4,8,13,17,18-pentamethyl-20-oxo-23,24,25-triazapentacyclo[17.2.1.12,5.17,10.112,15]pentacosa-1(22),2(25),5,7,9,11,13,15,18-nonaen-3-yl]propanoate

C49H67N6O5+ — CID 163712547

About [3-[dimethylamino(hydroxy)methyl]pyridin-1-ium-1-yl]methyl 3-[(3S,11Z,15Z,18E)-22-amino-14-ethyl-9-(1-hexoxyethyl)-4,8,13,17,18-pentamethyl-20-oxo-23,24,25-triazapentacyclo[17.2.1.12,5.17,10.112,15]pentacosa-1(22),2(25),5,7,9,11,13,15,18-nonaen-3-yl]propanoate

[3-[dimethylamino(hydroxy)methyl]pyridin-1-ium-1-yl]methyl 3-[(3S,11Z,15Z,18E)-22-amino-14-ethyl-9-(1-hexoxyethyl)-4,8,13,17,18-pentamethyl-20-oxo-23,24,25-triazapentacyclo[17.2.1.12,5.17,10.112,15]pentacosa-1(22),2(25),5,7,9,11,13,15,18-nonaen-3-yl]propanoate (PubChem CID 163712547) has the molecular formula C49H67N6O5+ and a molecular weight of 820.11 g/mol. Its IUPAC name is [3-[dimethylamino(hydroxy)methyl]pyridin-1-ium-1-yl]methyl 3-[(3S,11Z,15Z,18E)-22-amino-14-ethyl-9-(1-hexoxyethyl)-4,8,13,17,18-pentamethyl-20-oxo-23,24,25-triazapentacyclo[17.2.1.12,5.17,10.112,15]pentacosa-1(22),2(25),5,7,9,11,13,15,18-nonaen-3-yl]propanoate.

Molecular Properties

• Compound Name: [3-[dimethylamino(hydroxy)methyl]pyridin-1-ium-1-yl]methyl 3-[(3S,11Z,15Z,18E)-22-amino-14-ethyl-9-(1-hexoxyethyl)-4,8,13,17,18-pentamethyl-20-oxo-23,24,25-triazapentacyclo[17.2.1.12,5.17,10.112,15]pentacosa-1(22),2(25),5,7,9,11,13,15,18-nonaen-3-yl]propanoate
• PubChem CID: 163712547
• Molecular Formula: C49H67N6O5+
• Molecular Weight: 820.11 g/mol
• Exact Mass: 819.52
• IUPAC Name: [3-[dimethylamino(hydroxy)methyl]pyridin-1-ium-1-yl]methyl 3-[(3S,11Z,15Z,18E)-22-amino-14-ethyl-9-(1-hexoxyethyl)-4,8,13,17,18-pentamethyl-20-oxo-23,24,25-triazapentacyclo[17.2.1.12,5.17,10.112,15]pentacosa-1(22),2(25),5,7,9,11,13,15,18-nonaen-3-yl]propanoate
• SMILES: CCCCCCOC(C)c1c2[nH]c(c1C)C=C1N=C(C3=C(N)/C(=C(/C)C(C)/C=c4\[nH]/c(c(C)c4CC)=C\2)C(=O)C3)[C@@H](CCC(=O)OC[n+]2cccc(C(O)N(C)C)c2)C1C
• InChI: InChI=1S/C49H67N6O5/c1-11-13-14-15-21-59-33(8)45-32(7)40-24-39-31(6)36(18-19-44(57)60-27-55-20-16-17-34(26-55)49(58)54(9)10)48(53-39)37-23-43(56)46(47(37)50)29(4)28(3)22-41-35(12-2)30(5)38(51-41)25-42(45)52-40/h16-17,20,22,24-26,28,31,33,36,49,51-52,58H,11-15,18-19,21,23,27,50H2,1-10H3/q+1/b38-25-,39-24?,41-22-,46-29-/t28?,31?,33?,36-,49?/m0/s1
• InChIKey: KKNVGKJIINJULM-QSWUNZCPSA-N
• XLogP: 6.81
• TPSA: 149.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.11
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[dimethylamino(hydroxy)methyl]pyridin-1-ium-1-yl]methyl 3-[(3S,11Z,15Z,18E)-22-amino-14-ethyl-9-(1-hexoxyethyl)-4,8,13,17,18-pentamethyl-20-oxo-23,24,25-triazapentacyclo[17.2.1.12,5.17,10.112,15]pentacosa-1(22),2(25),5,7,9,11,13,15,18-nonaen-3-yl]propanoate?

The IUPAC name of [3-[dimethylamino(hydroxy)methyl]pyridin-1-ium-1-yl]methyl 3-[(3S,11Z,15Z,18E)-22-amino-14-ethyl-9-(1-hexoxyethyl)-4,8,13,17,18-pentamethyl-20-oxo-23,24,25-triazapentacyclo[17.2.1.12,5.17,10.112,15]pentacosa-1(22),2(25),5,7,9,11,13,15,18-nonaen-3-yl]propanoate (CID 163712547) is [3-[dimethylamino(hydroxy)methyl]pyridin-1-ium-1-yl]methyl 3-[(3S,11Z,15Z,18E)-22-amino-14-ethyl-9-(1-hexoxyethyl)-4,8,13,17,18-pentamethyl-20-oxo-23,24,25-triazapentacyclo[17.2.1.12,5.17,10.112,15]pentacosa-1(22),2(25),5,7,9,11,13,15,18-nonaen-3-yl]propanoate.

What is the SMILES notation for [3-[dimethylamino(hydroxy)methyl]pyridin-1-ium-1-yl]methyl 3-[(3S,11Z,15Z,18E)-22-amino-14-ethyl-9-(1-hexoxyethyl)-4,8,13,17,18-pentamethyl-20-oxo-23,24,25-triazapentacyclo[17.2.1.12,5.17,10.112,15]pentacosa-1(22),2(25),5,7,9,11,13,15,18-nonaen-3-yl]propanoate?

The canonical SMILES for [3-[dimethylamino(hydroxy)methyl]pyridin-1-ium-1-yl]methyl 3-[(3S,11Z,15Z,18E)-22-amino-14-ethyl-9-(1-hexoxyethyl)-4,8,13,17,18-pentamethyl-20-oxo-23,24,25-triazapentacyclo[17.2.1.12,5.17,10.112,15]pentacosa-1(22),2(25),5,7,9,11,13,15,18-nonaen-3-yl]propanoate is CCCCCCOC(C)c1c2[nH]c(c1C)C=C1N=C(C3=C(N)/C(=C(/C)C(C)/C=c4\[nH]/c(c(C)c4CC)=C\2)C(=O)C3)[C@@H](CCC(=O)OC[n+]2cccc(C(O)N(C)C)c2)C1C.

What is the InChIKey of [3-[dimethylamino(hydroxy)methyl]pyridin-1-ium-1-yl]methyl 3-[(3S,11Z,15Z,18E)-22-amino-14-ethyl-9-(1-hexoxyethyl)-4,8,13,17,18-pentamethyl-20-oxo-23,24,25-triazapentacyclo[17.2.1.12,5.17,10.112,15]pentacosa-1(22),2(25),5,7,9,11,13,15,18-nonaen-3-yl]propanoate?

The InChIKey is KKNVGKJIINJULM-QSWUNZCPSA-N. The full InChI is InChI=1S/C49H67N6O5/c1-11-13-14-15-21-59-33(8)45-32(7)40-24-39-31(6)36(18-19-44(57)60-27-55-20-16-17-34(26-55)49(58)54(9)10)48(53-39)37-23-43(56)46(47(37)50)29(4)28(3)22-41-35(12-2)30(5)38(51-41)25-42(45)52-40/h16-17,20,22,24-26,28,31,33,36,49,51-52,58H,11-15,18-19,21,23,27,50H2,1-10H3/q+1/b38-25-,39-24?,41-22-,46-29-/t28?,31?,33?,36-,49?/m0/s1.

What are the key properties of [3-[dimethylamino(hydroxy)methyl]pyridin-1-ium-1-yl]methyl 3-[(3S,11Z,15Z,18E)-22-amino-14-ethyl-9-(1-hexoxyethyl)-4,8,13,17,18-pentamethyl-20-oxo-23,24,25-triazapentacyclo[17.2.1.12,5.17,10.112,15]pentacosa-1(22),2(25),5,7,9,11,13,15,18-nonaen-3-yl]propanoate?

[3-[dimethylamino(hydroxy)methyl]pyridin-1-ium-1-yl]methyl 3-[(3S,11Z,15Z,18E)-22-amino-14-ethyl-9-(1-hexoxyethyl)-4,8,13,17,18-pentamethyl-20-oxo-23,24,25-triazapentacyclo[17.2.1.12,5.17,10.112,15]pentacosa-1(22),2(25),5,7,9,11,13,15,18-nonaen-3-yl]propanoate has a molecular weight of 820.11 g/mol, XLogP of 6.81, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[dimethylamino(hydroxy)methyl]pyridin-1-ium-1-yl]methyl 3-[(3S,11Z,15Z,18E)-22-amino-14-ethyl-9-(1-hexoxyethyl)-4,8,13,17,18-pentamethyl-20-oxo-23,24,25-triazapentacyclo[17.2.1.12,5.17,10.112,15]pentacosa-1(22),2(25),5,7,9,11,13,15,18-nonaen-3-yl]propanoate is sourced from PubChem (CID 163712547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).