tert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate

C31H46N3O2+ — CID 68618448

IUPACtert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate
SMILESCCCCN(CCCC)[N+]1(c2ccc(C=Cc3ccccc3)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H46N3O2/c1-6-8-21-33(22-9-7-2)34(25-23-32(24-26-34)30(35)36-31(3,4)5)29-19-17-28(18-20-29)16-15-27-13-11-10-12-14-27/h10-20H,6-9,21-26H2,1-5H3/q+1
InChIKeyFGCFLONLUMQOMD-UHFFFAOYSA-N
MW492.73 g/mol
LogP7.23
Rot. Bonds10

About tert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate

tert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate (PubChem CID 68618448) has the molecular formula C31H46N3O2+ and a molecular weight of 492.73 g/mol. Its IUPAC name is tert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate
PubChem CID68618448
Molecular FormulaC31H46N3O2+
Molecular Weight492.73 g/mol
Exact Mass492.36
IUPAC Nametert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate
SMILESCCCCN(CCCC)[N+]1(c2ccc(C=Cc3ccccc3)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H46N3O2/c1-6-8-21-33(22-9-7-2)34(25-23-32(24-26-34)30(35)36-31(3,4)5)29-19-17-28(18-20-29)16-15-27-13-11-10-12-14-27/h10-20H,6-9,21-26H2,1-5H3/q+1
InChIKeyFGCFLONLUMQOMD-UHFFFAOYSA-N
XLogP7.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate
CID 68617399
tert-butyl 4-(4-phenylbut-3-enyl)piperazine-1-carboxylate
CID 77144706
tert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate
CID 170189050
(E,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-phenylbut-3-enoic acid
CID 7146137
tert-butyl 4-[1-[(Z)-3-phenylprop-2-enoxy]ethyl]piperidine-1-carboxylate
CID 70052022
tert-butyl 4-[2-(dipropylamino)-1-phenylethyl]piperazine-1-carboxylate
CID 58786483
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate
CID 99902919
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-[3-[di(nonyl)amino]propanoyl]piperazine-1-carboxylate
CID 129286619

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate (CID 68618448) is tert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate is CCCCN(CCCC)[N+]1(c2ccc(C=Cc3ccccc3)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate?
The InChIKey is FGCFLONLUMQOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N3O2/c1-6-8-21-33(22-9-7-2)34(25-23-32(24-26-34)30(35)36-31(3,4)5)29-19-17-28(18-20-29)16-15-27-13-11-10-12-14-27/h10-20H,6-9,21-26H2,1-5H3/q+1.
What are the key properties of tert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate?
tert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate has a molecular weight of 492.73 g/mol, XLogP of 7.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 68618448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).