[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium

C48H70NO6+ — CID 58165229

IUPAC[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C[N+](C)(C)CC(=O)Oc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(C)C
InChIInChI=1S/C48H69NO6/c1-11-13-15-17-35-25-41(50)47(39-23-33(7)19-21-37(39)31(3)4)43(27-35)54-45(52)29-49(9,10)30-46(53)55-44-28-36(18-16-14-12-2)26-42(51)48(44)40-24-34(8)20-22-38(40)32(5)6/h23-28,32,37-40H,3,11-22,29-30H2,1-2,4-10H3,(H-,50,51)/p+1/t37-,38-,39+,40+/m0/s1
InChIKeyQYZDFTSKVATTIU-JPYDVTDNSA-O
MW757.09 g/mol
LogP11.26
Rot. Bonds18

About [2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium

[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium (PubChem CID 58165229) has the molecular formula C48H70NO6+ and a molecular weight of 757.09 g/mol. Its IUPAC name is [2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium.

Molecular Properties

Compound Name[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium
PubChem CID58165229
Molecular FormulaC48H70NO6+
Molecular Weight757.09 g/mol
Exact Mass756.52
IUPAC Name[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C[N+](C)(C)CC(=O)Oc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(C)C
InChIInChI=1S/C48H69NO6/c1-11-13-15-17-35-25-41(50)47(39-23-33(7)19-21-37(39)31(3)4)43(27-35)54-45(52)29-49(9,10)30-46(53)55-44-28-36(18-16-14-12-2)26-42(51)48(44)40-24-34(8)20-22-38(40)32(5)6/h23-28,32,37-40H,3,11-22,29-30H2,1-2,4-10H3,(H-,50,51)/p+1/t37-,38-,39+,40+/m0/s1
InChIKeyQYZDFTSKVATTIU-JPYDVTDNSA-O
XLogP11.26
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.09
LogP ≤ 511.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium?
The IUPAC name of [2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium (CID 58165229) is [2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium.
What is the SMILES notation for [2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium?
The canonical SMILES for [2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C[N+](C)(C)CC(=O)Oc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(C)C.
What is the InChIKey of [2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium?
The InChIKey is QYZDFTSKVATTIU-JPYDVTDNSA-O. The full InChI is InChI=1S/C48H69NO6/c1-11-13-15-17-35-25-41(50)47(39-23-33(7)19-21-37(39)31(3)4)43(27-35)54-45(52)29-49(9,10)30-46(53)55-44-28-36(18-16-14-12-2)26-42(51)48(44)40-24-34(8)20-22-38(40)32(5)6/h23-28,32,37-40H,3,11-22,29-30H2,1-2,4-10H3,(H-,50,51)/p+1/t37-,38-,39+,40+/m0/s1.
What are the key properties of [2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium?
[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium has a molecular weight of 757.09 g/mol, XLogP of 11.26, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 58165229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).