2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol

C26H39ClN2O+2 — CID 7024582

IUPAC2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol
SMILESC[NH+]1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIInChI=1S/C26H37ClN2O/c1-25(2,3)21-16-19(17-22(24(21)30)26(4,5)6)23(18-8-10-20(27)11-9-18)29-14-12-28(7)13-15-29/h8-11,16-17,23,30H,12-15H2,1-7H3/p+2/t23-/m0/s1
InChIKeyWOKKXZWWFPXJLW-QHCPKHFHSA-P
MW431.06 g/mol
LogP3.14
Rot. Bonds3

About 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol

2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol (PubChem CID 7024582) has the molecular formula C26H39ClN2O+2 and a molecular weight of 431.06 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol
PubChem CID7024582
Molecular FormulaC26H39ClN2O+2
Molecular Weight431.06 g/mol
Exact Mass430.27
IUPAC Name2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol
SMILESC[NH+]1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIInChI=1S/C26H37ClN2O/c1-25(2,3)21-16-19(17-22(24(21)30)26(4,5)6)23(18-8-10-20(27)11-9-18)29-14-12-28(7)13-15-29/h8-11,16-17,23,30H,12-15H2,1-7H3/p+2/t23-/m0/s1
InChIKeyWOKKXZWWFPXJLW-QHCPKHFHSA-P
XLogP3.14
TPSA29.11 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.06
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol (CID 7024582) is 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol is C[NH+]1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1.
What is the InChIKey of 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol?
The InChIKey is WOKKXZWWFPXJLW-QHCPKHFHSA-P. The full InChI is InChI=1S/C26H37ClN2O/c1-25(2,3)21-16-19(17-22(24(21)30)26(4,5)6)23(18-8-10-20(27)11-9-18)29-14-12-28(7)13-15-29/h8-11,16-17,23,30H,12-15H2,1-7H3/p+2/t23-/m0/s1.
What are the key properties of 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol?
2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol has a molecular weight of 431.06 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(S)-(4-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]phenol is sourced from PubChem (CID 7024582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).