2-[2-[2-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-N-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methyl]ethanamine;4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazine-1-carbaldehyde

C59H71Cl2N7O6S — CID 171638329

IUPAC2-[2-[2-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-N-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methyl]ethanamine;4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazine-1-carbaldehyde
SMILESCCCCc1cn(CCOCCOCCOCCOCCNCc2ccc3c(c2)c2ccc(-c4cccs4)cc2n3CC)nn1.O=CN1CCN(CC(OCc2ccc3ccccc3c2)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C35H47N5O4S.C24H24Cl2N2O2/c1-3-5-7-30-27-39(38-37-30)14-16-42-18-20-44-22-21-43-19-17-41-15-13-36-26-28-9-12-33-32(24-28)31-11-10-29(35-8-6-23-45-35)25-34(31)40(33)4-2;25-21-7-8-22(23(26)14-21)24(15-27-9-11-28(17-29)12-10-27)30-16-18-5-6-19-3-1-2-4-20(19)13-18/h6,8-12,23-25,27,36H,3-5,7,13-22,26H2,1-2H3;1-8,13-14,17,24H,9-12,15-16H2
InChIKeyAIZURRMOBOXJKY-UHFFFAOYSA-N
MW1077.23 g/mol
LogP11.51
Rot. Bonds29

About 2-[2-[2-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-N-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methyl]ethanamine;4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazine-1-carbaldehyde

2-[2-[2-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-N-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methyl]ethanamine;4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazine-1-carbaldehyde (PubChem CID 171638329) has the molecular formula C59H71Cl2N7O6S and a molecular weight of 1077.23 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-N-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methyl]ethanamine;4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name2-[2-[2-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-N-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methyl]ethanamine;4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazine-1-carbaldehyde
PubChem CID171638329
Molecular FormulaC59H71Cl2N7O6S
Molecular Weight1077.23 g/mol
Exact Mass1075.46
IUPAC Name2-[2-[2-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-N-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methyl]ethanamine;4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazine-1-carbaldehyde
SMILESCCCCc1cn(CCOCCOCCOCCOCCNCc2ccc3c(c2)c2ccc(-c4cccs4)cc2n3CC)nn1.O=CN1CCN(CC(OCc2ccc3ccccc3c2)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C35H47N5O4S.C24H24Cl2N2O2/c1-3-5-7-30-27-39(38-37-30)14-16-42-18-20-44-22-21-43-19-17-41-15-13-36-26-28-9-12-33-32(24-28)31-11-10-29(35-8-6-23-45-35)25-34(31)40(33)4-2;25-21-7-8-22(23(26)14-21)24(15-27-9-11-28(17-29)12-10-27)30-16-18-5-6-19-3-1-2-4-20(19)13-18/h6,8-12,23-25,27,36H,3-5,7,13-22,26H2,1-2H3;1-8,13-14,17,24H,9-12,15-16H2
InChIKeyAIZURRMOBOXJKY-UHFFFAOYSA-N
XLogP11.51
TPSA117.37 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.23
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-N-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methyl]ethanamine;4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazine-1-carbaldehyde?
The IUPAC name of 2-[2-[2-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-N-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methyl]ethanamine;4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazine-1-carbaldehyde (CID 171638329) is 2-[2-[2-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-N-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methyl]ethanamine;4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 2-[2-[2-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-N-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methyl]ethanamine;4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazine-1-carbaldehyde?
The canonical SMILES for 2-[2-[2-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-N-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methyl]ethanamine;4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazine-1-carbaldehyde is CCCCc1cn(CCOCCOCCOCCOCCNCc2ccc3c(c2)c2ccc(-c4cccs4)cc2n3CC)nn1.O=CN1CCN(CC(OCc2ccc3ccccc3c2)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2-[2-[2-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-N-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methyl]ethanamine;4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazine-1-carbaldehyde?
The InChIKey is AIZURRMOBOXJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O4S.C24H24Cl2N2O2/c1-3-5-7-30-27-39(38-37-30)14-16-42-18-20-44-22-21-43-19-17-41-15-13-36-26-28-9-12-33-32(24-28)31-11-10-29(35-8-6-23-45-35)25-34(31)40(33)4-2;25-21-7-8-22(23(26)14-21)24(15-27-9-11-28(17-29)12-10-27)30-16-18-5-6-19-3-1-2-4-20(19)13-18/h6,8-12,23-25,27,36H,3-5,7,13-22,26H2,1-2H3;1-8,13-14,17,24H,9-12,15-16H2.
What are the key properties of 2-[2-[2-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-N-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methyl]ethanamine;4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazine-1-carbaldehyde?
2-[2-[2-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-N-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methyl]ethanamine;4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazine-1-carbaldehyde has a molecular weight of 1077.23 g/mol, XLogP of 11.51, 29 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-N-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methyl]ethanamine;4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 171638329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).