chloroethane;ethanol;1-ethyl-1-methylpiperidin-1-ium;1-propan-2-yl-4-(3,4,5,6-tetraphenylheptan-2-yl)benzene

C52H71ClNO+ — CID 91222815

IUPACchloroethane;ethanol;1-ethyl-1-methylpiperidin-1-ium;1-propan-2-yl-4-(3,4,5,6-tetraphenylheptan-2-yl)benzene
SMILESCC(C)c1ccc(C(C)C(c2ccccc2)C(c2ccccc2)C(c2ccccc2)C(C)c2ccccc2)cc1.CCCl.CCO.CC[N+]1(C)CCCCC1
InChIInChI=1S/C40H42.C8H18N.C2H5Cl.C2H6O/c1-29(2)32-25-27-34(28-26-32)31(4)39(36-21-13-7-14-22-36)40(37-23-15-8-16-24-37)38(35-19-11-6-12-20-35)30(3)33-17-9-5-10-18-33;1-3-9(2)7-5-4-6-8-9;2*1-2-3/h5-31,38-40H,1-4H3;3-8H2,1-2H3;2H2,1H3;3H,2H2,1H3/q;+1;;
InChIKeyHMGFIKVVAKUQQI-UHFFFAOYSA-N
MW761.60 g/mol
LogP13.95
Rot. Bonds11

About chloroethane;ethanol;1-ethyl-1-methylpiperidin-1-ium;1-propan-2-yl-4-(3,4,5,6-tetraphenylheptan-2-yl)benzene

chloroethane;ethanol;1-ethyl-1-methylpiperidin-1-ium;1-propan-2-yl-4-(3,4,5,6-tetraphenylheptan-2-yl)benzene (PubChem CID 91222815) has the molecular formula C52H71ClNO+ and a molecular weight of 761.60 g/mol. Its IUPAC name is chloroethane;ethanol;1-ethyl-1-methylpiperidin-1-ium;1-propan-2-yl-4-(3,4,5,6-tetraphenylheptan-2-yl)benzene.

Molecular Properties

Compound Namechloroethane;ethanol;1-ethyl-1-methylpiperidin-1-ium;1-propan-2-yl-4-(3,4,5,6-tetraphenylheptan-2-yl)benzene
PubChem CID91222815
Molecular FormulaC52H71ClNO+
Molecular Weight761.60 g/mol
Exact Mass760.52
IUPAC Namechloroethane;ethanol;1-ethyl-1-methylpiperidin-1-ium;1-propan-2-yl-4-(3,4,5,6-tetraphenylheptan-2-yl)benzene
SMILESCC(C)c1ccc(C(C)C(c2ccccc2)C(c2ccccc2)C(c2ccccc2)C(C)c2ccccc2)cc1.CCCl.CCO.CC[N+]1(C)CCCCC1
InChIInChI=1S/C40H42.C8H18N.C2H5Cl.C2H6O/c1-29(2)32-25-27-34(28-26-32)31(4)39(36-21-13-7-14-22-36)40(37-23-15-8-16-24-37)38(35-19-11-6-12-20-35)30(3)33-17-9-5-10-18-33;1-3-9(2)7-5-4-6-8-9;2*1-2-3/h5-31,38-40H,1-4H3;3-8H2,1-2H3;2H2,1H3;3H,2H2,1H3/q;+1;;
InChIKeyHMGFIKVVAKUQQI-UHFFFAOYSA-N
XLogP13.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.60
LogP ≤ 513.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloroethane;ethanol;1-ethyl-1-methylpiperidin-1-ium;1-propan-2-yl-4-(3,4,5,6-tetraphenylheptan-2-yl)benzene?
The IUPAC name of chloroethane;ethanol;1-ethyl-1-methylpiperidin-1-ium;1-propan-2-yl-4-(3,4,5,6-tetraphenylheptan-2-yl)benzene (CID 91222815) is chloroethane;ethanol;1-ethyl-1-methylpiperidin-1-ium;1-propan-2-yl-4-(3,4,5,6-tetraphenylheptan-2-yl)benzene.
What is the SMILES notation for chloroethane;ethanol;1-ethyl-1-methylpiperidin-1-ium;1-propan-2-yl-4-(3,4,5,6-tetraphenylheptan-2-yl)benzene?
The canonical SMILES for chloroethane;ethanol;1-ethyl-1-methylpiperidin-1-ium;1-propan-2-yl-4-(3,4,5,6-tetraphenylheptan-2-yl)benzene is CC(C)c1ccc(C(C)C(c2ccccc2)C(c2ccccc2)C(c2ccccc2)C(C)c2ccccc2)cc1.CCCl.CCO.CC[N+]1(C)CCCCC1.
What is the InChIKey of chloroethane;ethanol;1-ethyl-1-methylpiperidin-1-ium;1-propan-2-yl-4-(3,4,5,6-tetraphenylheptan-2-yl)benzene?
The InChIKey is HMGFIKVVAKUQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42.C8H18N.C2H5Cl.C2H6O/c1-29(2)32-25-27-34(28-26-32)31(4)39(36-21-13-7-14-22-36)40(37-23-15-8-16-24-37)38(35-19-11-6-12-20-35)30(3)33-17-9-5-10-18-33;1-3-9(2)7-5-4-6-8-9;2*1-2-3/h5-31,38-40H,1-4H3;3-8H2,1-2H3;2H2,1H3;3H,2H2,1H3/q;+1;;.
What are the key properties of chloroethane;ethanol;1-ethyl-1-methylpiperidin-1-ium;1-propan-2-yl-4-(3,4,5,6-tetraphenylheptan-2-yl)benzene?
chloroethane;ethanol;1-ethyl-1-methylpiperidin-1-ium;1-propan-2-yl-4-(3,4,5,6-tetraphenylheptan-2-yl)benzene has a molecular weight of 761.60 g/mol, XLogP of 13.95, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethane;ethanol;1-ethyl-1-methylpiperidin-1-ium;1-propan-2-yl-4-(3,4,5,6-tetraphenylheptan-2-yl)benzene is sourced from PubChem (CID 91222815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).