(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[2-(1H-indol-3-yl)ethyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene iodide

C41H59IN4O — CID 162667262

IUPAC(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[2-(1H-indol-3-yl)ethyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene iodide
SMILESCn1n[n+](CCc2c[nH]c3ccccc23)c2c1C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C.[I-]
InChIInChI=1S/C41H59N4O.HI/c1-36(2)18-20-41-21-19-39(6)28(33(41)35(36)46-25-41)13-14-32-38(5)23-30-34(37(3,4)31(38)15-17-40(32,39)7)45(43-44(30)8)22-16-26-24-42-29-12-10-9-11-27(26)29;/h9-12,24,28,31-33,35,42H,13-23,25H2,1-8H3;1H/q+1;/p-1/t28-,31+,32-,33+,35-,38+,39-,40-,41-;/m1./s1
InChIKeyKQEYTLUSIKKTQE-WHHMFENTSA-M
MW750.85 g/mol
LogP5.34
Rot. Bonds3

About (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[2-(1H-indol-3-yl)ethyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene iodide

(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[2-(1H-indol-3-yl)ethyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene iodide (PubChem CID 162667262) has the molecular formula C41H59IN4O and a molecular weight of 750.85 g/mol. Its IUPAC name is (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[2-(1H-indol-3-yl)ethyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene iodide.

Molecular Properties

Compound Name(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[2-(1H-indol-3-yl)ethyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene iodide
PubChem CID162667262
Molecular FormulaC41H59IN4O
Molecular Weight750.85 g/mol
Exact Mass750.37
IUPAC Name(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[2-(1H-indol-3-yl)ethyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene iodide
SMILESCn1n[n+](CCc2c[nH]c3ccccc23)c2c1C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C.[I-]
InChIInChI=1S/C41H59N4O.HI/c1-36(2)18-20-41-21-19-39(6)28(33(41)35(36)46-25-41)13-14-32-38(5)23-30-34(37(3,4)31(38)15-17-40(32,39)7)45(43-44(30)8)22-16-26-24-42-29-12-10-9-11-27(26)29;/h9-12,24,28,31-33,35,42H,13-23,25H2,1-8H3;1H/q+1;/p-1/t28-,31+,32-,33+,35-,38+,39-,40-,41-;/m1./s1
InChIKeyKQEYTLUSIKKTQE-WHHMFENTSA-M
XLogP5.34
TPSA46.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.85
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[2-(1H-indol-3-yl)ethyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[2-(1H-indol-3-yl)ethyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene iodide?
The IUPAC name of (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[2-(1H-indol-3-yl)ethyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene iodide (CID 162667262) is (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[2-(1H-indol-3-yl)ethyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene iodide.
What is the SMILES notation for (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[2-(1H-indol-3-yl)ethyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene iodide?
The canonical SMILES for (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[2-(1H-indol-3-yl)ethyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene iodide is Cn1n[n+](CCc2c[nH]c3ccccc23)c2c1C[C@]1(C)[C@H]3CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]1C2(C)C.[I-].
What is the InChIKey of (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[2-(1H-indol-3-yl)ethyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene iodide?
The InChIKey is KQEYTLUSIKKTQE-WHHMFENTSA-M. The full InChI is InChI=1S/C41H59N4O.HI/c1-36(2)18-20-41-21-19-39(6)28(33(41)35(36)46-25-41)13-14-32-38(5)23-30-34(37(3,4)31(38)15-17-40(32,39)7)45(43-44(30)8)22-16-26-24-42-29-12-10-9-11-27(26)29;/h9-12,24,28,31-33,35,42H,13-23,25H2,1-8H3;1H/q+1;/p-1/t28-,31+,32-,33+,35-,38+,39-,40-,41-;/m1./s1.
What are the key properties of (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[2-(1H-indol-3-yl)ethyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene iodide?
(1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[2-(1H-indol-3-yl)ethyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene iodide has a molecular weight of 750.85 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8R,16R,17R,20R,21R,22R)-11-[2-(1H-indol-3-yl)ethyl]-4,5,9,9,13,16,23,23-octamethyl-27-oxa-12,13-diaza-11-azoniaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),11-diene iodide is sourced from PubChem (CID 162667262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).