5-(2-butylphenyl)nonan-5-yl-hexadecyl-dimethylazanium;naphthalene-1,4-diol

C47H78NO2+ — CID 162016479

IUPAC5-(2-butylphenyl)nonan-5-yl-hexadecyl-dimethylazanium;naphthalene-1,4-diol
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(CCCC)(CCCC)c1ccccc1CCCC.Oc1ccc(O)c2ccccc12
InChIInChI=1S/C37H70N.C10H8O2/c1-7-11-15-16-17-18-19-20-21-22-23-24-25-28-34-38(5,6)37(32-13-9-3,33-14-10-4)36-31-27-26-30-35(36)29-12-8-2;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h26-27,30-31H,7-25,28-29,32-34H2,1-6H3;1-6,11-12H/q+1;
InChIKeyYUECCBGXDJQWPV-UHFFFAOYSA-N
MW689.15 g/mol
LogP14.41
Rot. Bonds26

About 5-(2-butylphenyl)nonan-5-yl-hexadecyl-dimethylazanium;naphthalene-1,4-diol

5-(2-butylphenyl)nonan-5-yl-hexadecyl-dimethylazanium;naphthalene-1,4-diol (PubChem CID 162016479) has the molecular formula C47H78NO2+ and a molecular weight of 689.15 g/mol. Its IUPAC name is 5-(2-butylphenyl)nonan-5-yl-hexadecyl-dimethylazanium;naphthalene-1,4-diol.

Molecular Properties

Compound Name5-(2-butylphenyl)nonan-5-yl-hexadecyl-dimethylazanium;naphthalene-1,4-diol
PubChem CID162016479
Molecular FormulaC47H78NO2+
Molecular Weight689.15 g/mol
Exact Mass688.60
IUPAC Name5-(2-butylphenyl)nonan-5-yl-hexadecyl-dimethylazanium;naphthalene-1,4-diol
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(CCCC)(CCCC)c1ccccc1CCCC.Oc1ccc(O)c2ccccc12
InChIInChI=1S/C37H70N.C10H8O2/c1-7-11-15-16-17-18-19-20-21-22-23-24-25-28-34-38(5,6)37(32-13-9-3,33-14-10-4)36-31-27-26-30-35(36)29-12-8-2;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h26-27,30-31H,7-25,28-29,32-34H2,1-6H3;1-6,11-12H/q+1;
InChIKeyYUECCBGXDJQWPV-UHFFFAOYSA-N
XLogP14.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.15
LogP ≤ 514.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butylphenyl)hexane-1,2-diol
CID 162716167
2-[2-(2-decylphenyl)butan-2-yl]phenol
CID 67178533
2-dodecylphenol
CID 160834917
hexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium
CID 172854240
CID 173038045
CID 173038045
CID 18982445
CID 18982445
5-(2-butylphenyl)nonan-5-amine;hydrate
CID 173000682
CID 158595082
CID 158595082
2-octylphenol;tungsten
CID 157237523
CID 69025009
CID 69025009
hexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium
CID 174326743
1-(2-bromopropan-2-yl)-2-undecylbenzene
CID 166519006

Frequently Asked Questions

What is the IUPAC name of 5-(2-butylphenyl)nonan-5-yl-hexadecyl-dimethylazanium;naphthalene-1,4-diol?
The IUPAC name of 5-(2-butylphenyl)nonan-5-yl-hexadecyl-dimethylazanium;naphthalene-1,4-diol (CID 162016479) is 5-(2-butylphenyl)nonan-5-yl-hexadecyl-dimethylazanium;naphthalene-1,4-diol.
What is the SMILES notation for 5-(2-butylphenyl)nonan-5-yl-hexadecyl-dimethylazanium;naphthalene-1,4-diol?
The canonical SMILES for 5-(2-butylphenyl)nonan-5-yl-hexadecyl-dimethylazanium;naphthalene-1,4-diol is CCCCCCCCCCCCCCCC[N+](C)(C)C(CCCC)(CCCC)c1ccccc1CCCC.Oc1ccc(O)c2ccccc12.
What is the InChIKey of 5-(2-butylphenyl)nonan-5-yl-hexadecyl-dimethylazanium;naphthalene-1,4-diol?
The InChIKey is YUECCBGXDJQWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70N.C10H8O2/c1-7-11-15-16-17-18-19-20-21-22-23-24-25-28-34-38(5,6)37(32-13-9-3,33-14-10-4)36-31-27-26-30-35(36)29-12-8-2;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h26-27,30-31H,7-25,28-29,32-34H2,1-6H3;1-6,11-12H/q+1;.
What are the key properties of 5-(2-butylphenyl)nonan-5-yl-hexadecyl-dimethylazanium;naphthalene-1,4-diol?
5-(2-butylphenyl)nonan-5-yl-hexadecyl-dimethylazanium;naphthalene-1,4-diol has a molecular weight of 689.15 g/mol, XLogP of 14.41, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butylphenyl)nonan-5-yl-hexadecyl-dimethylazanium;naphthalene-1,4-diol is sourced from PubChem (CID 162016479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).