[4-[2-[8-(5-benzamidoindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate

C78H87N5O8+2 — CID 157192782

IUPAC[4-[2-[8-(5-benzamidoindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate
SMILESCOC(=O)c1cc2cc(OC(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2n1CCCCCCCCOC(=O)c1ccc[n+](C)c1.C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCn2ccc3cc(NC(=O)c4ccccc4)ccc32)cc1
InChIInChI=1S/C44H45N2O5.C34H41N3O3/c1-45-28-18-19-34(33-45)42(47)50-30-17-6-4-3-5-16-29-46-40-27-26-39(31-35(40)32-41(46)43(48)49-2)51-44(36-20-10-7-11-21-36,37-22-12-8-13-23-37)38-24-14-9-15-25-38;1-37(2,3)31-18-15-27(16-19-31)25-33(38)40-24-12-7-5-4-6-11-22-36-23-21-29-26-30(17-20-32(29)36)35-34(39)28-13-9-8-10-14-28/h7-15,18-28,31-33H,3-6,16-17,29-30H2,1-2H3;8-10,13-21,23,26H,4-7,11-12,22,24-25H2,1-3H3/q+1;/p+1
InChIKeyBVUODLBYJQNFPS-UHFFFAOYSA-O
MW1222.58 g/mol
LogP16.04
Rot. Bonds30

About [4-[2-[8-(5-benzamidoindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate

[4-[2-[8-(5-benzamidoindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate (PubChem CID 157192782) has the molecular formula C78H87N5O8+2 and a molecular weight of 1222.58 g/mol. Its IUPAC name is [4-[2-[8-(5-benzamidoindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate.

Molecular Properties

Compound Name[4-[2-[8-(5-benzamidoindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate
PubChem CID157192782
Molecular FormulaC78H87N5O8+2
Molecular Weight1222.58 g/mol
Exact Mass1221.65
IUPAC Name[4-[2-[8-(5-benzamidoindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate
SMILESCOC(=O)c1cc2cc(OC(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2n1CCCCCCCCOC(=O)c1ccc[n+](C)c1.C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCn2ccc3cc(NC(=O)c4ccccc4)ccc32)cc1
InChIInChI=1S/C44H45N2O5.C34H41N3O3/c1-45-28-18-19-34(33-45)42(47)50-30-17-6-4-3-5-16-29-46-40-27-26-39(31-35(40)32-41(46)43(48)49-2)51-44(36-20-10-7-11-21-36,37-22-12-8-13-23-37)38-24-14-9-15-25-38;1-37(2,3)31-18-15-27(16-19-31)25-33(38)40-24-12-7-5-4-6-11-22-36-23-21-29-26-30(17-20-32(29)36)35-34(39)28-13-9-8-10-14-28/h7-15,18-28,31-33H,3-6,16-17,29-30H2,1-2H3;8-10,13-21,23,26H,4-7,11-12,22,24-25H2,1-3H3/q+1;/p+1
InChIKeyBVUODLBYJQNFPS-UHFFFAOYSA-O
XLogP16.04
TPSA130.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001222.58
LogP ≤ 516.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-[2-[8-(5-benzamidoindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[8-(5-benzamidoindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate?
The IUPAC name of [4-[2-[8-(5-benzamidoindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate (CID 157192782) is [4-[2-[8-(5-benzamidoindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate.
What is the SMILES notation for [4-[2-[8-(5-benzamidoindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate?
The canonical SMILES for [4-[2-[8-(5-benzamidoindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate is COC(=O)c1cc2cc(OC(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2n1CCCCCCCCOC(=O)c1ccc[n+](C)c1.C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCn2ccc3cc(NC(=O)c4ccccc4)ccc32)cc1.
What is the InChIKey of [4-[2-[8-(5-benzamidoindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate?
The InChIKey is BVUODLBYJQNFPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H45N2O5.C34H41N3O3/c1-45-28-18-19-34(33-45)42(47)50-30-17-6-4-3-5-16-29-46-40-27-26-39(31-35(40)32-41(46)43(48)49-2)51-44(36-20-10-7-11-21-36,37-22-12-8-13-23-37)38-24-14-9-15-25-38;1-37(2,3)31-18-15-27(16-19-31)25-33(38)40-24-12-7-5-4-6-11-22-36-23-21-29-26-30(17-20-32(29)36)35-34(39)28-13-9-8-10-14-28/h7-15,18-28,31-33H,3-6,16-17,29-30H2,1-2H3;8-10,13-21,23,26H,4-7,11-12,22,24-25H2,1-3H3/q+1;/p+1.
What are the key properties of [4-[2-[8-(5-benzamidoindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate?
[4-[2-[8-(5-benzamidoindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate has a molecular weight of 1222.58 g/mol, XLogP of 16.04, 30 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[8-(5-benzamidoindol-1-yl)octoxy]-2-oxoethyl]phenyl]-trimethylazanium;methyl 1-[8-(1-methylpyridin-1-ium-3-carbonyl)oxyoctyl]-5-trityloxyindole-2-carboxylate is sourced from PubChem (CID 157192782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).