(Z)-N-(3,3-diphenylpropyl)-N-(3-phenylpropyl)-1-pyridin-2-ylbut-1-en-1-amine;ethyl 2-sulfanylacetate

C37H44N2O2S — CID 143692745

IUPAC(Z)-N-(3,3-diphenylpropyl)-N-(3-phenylpropyl)-1-pyridin-2-ylbut-1-en-1-amine;ethyl 2-sulfanylacetate
SMILESCC/C=C(/c1ccccn1)N(CCCc1ccccc1)CCC(c1ccccc1)c1ccccc1.CCOC(=O)CS
InChIInChI=1S/C33H36N2.C4H8O2S/c1-2-15-33(32-23-12-13-25-34-32)35(26-14-18-28-16-6-3-7-17-28)27-24-31(29-19-8-4-9-20-29)30-21-10-5-11-22-30;1-2-6-4(5)3-7/h3-13,15-17,19-23,25,31H,2,14,18,24,26-27H2,1H3;7H,2-3H2,1H3/b33-15-;
InChIKeyIIPWSODPIHKACC-WOMMTIDBSA-N
MW580.84 g/mol
LogP8.47
Rot. Bonds14

About (Z)-N-(3,3-diphenylpropyl)-N-(3-phenylpropyl)-1-pyridin-2-ylbut-1-en-1-amine;ethyl 2-sulfanylacetate

(Z)-N-(3,3-diphenylpropyl)-N-(3-phenylpropyl)-1-pyridin-2-ylbut-1-en-1-amine;ethyl 2-sulfanylacetate (PubChem CID 143692745) has the molecular formula C37H44N2O2S and a molecular weight of 580.84 g/mol. Its IUPAC name is (Z)-N-(3,3-diphenylpropyl)-N-(3-phenylpropyl)-1-pyridin-2-ylbut-1-en-1-amine;ethyl 2-sulfanylacetate.

Molecular Properties

Compound Name(Z)-N-(3,3-diphenylpropyl)-N-(3-phenylpropyl)-1-pyridin-2-ylbut-1-en-1-amine;ethyl 2-sulfanylacetate
PubChem CID143692745
Molecular FormulaC37H44N2O2S
Molecular Weight580.84 g/mol
Exact Mass580.31
IUPAC Name(Z)-N-(3,3-diphenylpropyl)-N-(3-phenylpropyl)-1-pyridin-2-ylbut-1-en-1-amine;ethyl 2-sulfanylacetate
SMILESCC/C=C(/c1ccccn1)N(CCCc1ccccc1)CCC(c1ccccc1)c1ccccc1.CCOC(=O)CS
InChIInChI=1S/C33H36N2.C4H8O2S/c1-2-15-33(32-23-12-13-25-34-32)35(26-14-18-28-16-6-3-7-17-28)27-24-31(29-19-8-4-9-20-29)30-21-10-5-11-22-30;1-2-6-4(5)3-7/h3-13,15-17,19-23,25,31H,2,14,18,24,26-27H2,1H3;7H,2-3H2,1H3/b33-15-;
InChIKeyIIPWSODPIHKACC-WOMMTIDBSA-N
XLogP8.47
TPSA42.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.84
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3,3-diphenylpropyl)-N-(3-phenylpropyl)-1-pyridin-2-ylbut-1-en-1-amine;ethyl 2-sulfanylacetate?
The IUPAC name of (Z)-N-(3,3-diphenylpropyl)-N-(3-phenylpropyl)-1-pyridin-2-ylbut-1-en-1-amine;ethyl 2-sulfanylacetate (CID 143692745) is (Z)-N-(3,3-diphenylpropyl)-N-(3-phenylpropyl)-1-pyridin-2-ylbut-1-en-1-amine;ethyl 2-sulfanylacetate.
What is the SMILES notation for (Z)-N-(3,3-diphenylpropyl)-N-(3-phenylpropyl)-1-pyridin-2-ylbut-1-en-1-amine;ethyl 2-sulfanylacetate?
The canonical SMILES for (Z)-N-(3,3-diphenylpropyl)-N-(3-phenylpropyl)-1-pyridin-2-ylbut-1-en-1-amine;ethyl 2-sulfanylacetate is CC/C=C(/c1ccccn1)N(CCCc1ccccc1)CCC(c1ccccc1)c1ccccc1.CCOC(=O)CS.
What is the InChIKey of (Z)-N-(3,3-diphenylpropyl)-N-(3-phenylpropyl)-1-pyridin-2-ylbut-1-en-1-amine;ethyl 2-sulfanylacetate?
The InChIKey is IIPWSODPIHKACC-WOMMTIDBSA-N. The full InChI is InChI=1S/C33H36N2.C4H8O2S/c1-2-15-33(32-23-12-13-25-34-32)35(26-14-18-28-16-6-3-7-17-28)27-24-31(29-19-8-4-9-20-29)30-21-10-5-11-22-30;1-2-6-4(5)3-7/h3-13,15-17,19-23,25,31H,2,14,18,24,26-27H2,1H3;7H,2-3H2,1H3/b33-15-;.
What are the key properties of (Z)-N-(3,3-diphenylpropyl)-N-(3-phenylpropyl)-1-pyridin-2-ylbut-1-en-1-amine;ethyl 2-sulfanylacetate?
(Z)-N-(3,3-diphenylpropyl)-N-(3-phenylpropyl)-1-pyridin-2-ylbut-1-en-1-amine;ethyl 2-sulfanylacetate has a molecular weight of 580.84 g/mol, XLogP of 8.47, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3,3-diphenylpropyl)-N-(3-phenylpropyl)-1-pyridin-2-ylbut-1-en-1-amine;ethyl 2-sulfanylacetate is sourced from PubChem (CID 143692745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).