[2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium

C42H74NO3+ — CID 89243899

IUPAC[2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C
InChIInChI=1S/C42H74NO3/c1-11-12-13-14-15-16-27-43(9,10)28-34(44)46-33-20-21-39(6)31(38(33,4)5)19-22-41(8)32(39)18-17-30-35-36-37(2,3)23-25-42(35,29-45-36)26-24-40(30,41)7/h30-33,35-36H,11-29H2,1-10H3/q+1/t30?,31?,32?,33-,35?,36+,39-,40+,41+,42+/m0/s1
InChIKeyPTNVOQRNLPYBTP-UTWMTRFYSA-N
MW641.06 g/mol
LogP10.23
Rot. Bonds10

About [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium

[2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium (PubChem CID 89243899) has the molecular formula C42H74NO3+ and a molecular weight of 641.06 g/mol. Its IUPAC name is [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium.

Molecular Properties

Compound Name[2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium
PubChem CID89243899
Molecular FormulaC42H74NO3+
Molecular Weight641.06 g/mol
Exact Mass640.57
IUPAC Name[2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C
InChIInChI=1S/C42H74NO3/c1-11-12-13-14-15-16-27-43(9,10)28-34(44)46-33-20-21-39(6)31(38(33,4)5)19-22-41(8)32(39)18-17-30-35-36-37(2,3)23-25-42(35,29-45-36)26-24-40(30,41)7/h30-33,35-36H,11-29H2,1-10H3/q+1/t30?,31?,32?,33-,35?,36+,39-,40+,41+,42+/m0/s1
InChIKeyPTNVOQRNLPYBTP-UTWMTRFYSA-N
XLogP10.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.06
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium with MolForge

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Related Compounds

2-(dimethylamino)ethyl-[2-[[(1R,4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethylazanium
CID 142268940
[2-[[(1R,4R,5R,8R,10S,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-dimethyl-tetradecylazanium
CID 58989491
[(1R,4R,5R,8S,10S,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134378
[(1R,4R,5R,8S,10R,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134379
4-[[(1S,4R,5R,8S,10S,13R,14R,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
CID 124867892
4-[[(1R,4R,5R,8S,10R,13R,14R,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
CID 95795351
4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
CID 95795352
4-[[(1S,4R,5R,8S,10S,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
CID 124867893
[(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 95371401
[(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate
CID 51894861
[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate
CID 89243892
[2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium;methane;bromide
CID 158460455

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium?
The IUPAC name of [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium (CID 89243899) is [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium.
What is the SMILES notation for [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium?
The canonical SMILES for [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium is CCCCCCCC[N+](C)(C)CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C.
What is the InChIKey of [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium?
The InChIKey is PTNVOQRNLPYBTP-UTWMTRFYSA-N. The full InChI is InChI=1S/C42H74NO3/c1-11-12-13-14-15-16-27-43(9,10)28-34(44)46-33-20-21-39(6)31(38(33,4)5)19-22-41(8)32(39)18-17-30-35-36-37(2,3)23-25-42(35,29-45-36)26-24-40(30,41)7/h30-33,35-36H,11-29H2,1-10H3/q+1/t30?,31?,32?,33-,35?,36+,39-,40+,41+,42+/m0/s1.
What are the key properties of [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium?
[2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium has a molecular weight of 641.06 g/mol, XLogP of 10.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium is sourced from PubChem (CID 89243899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).