4-[ethenyl-[(1Z)-3-(methylamino)buta-1,3-dienyl]amino]-2-(1-sulfanylethyl)pentan-1-ol

C14H26N2OS — CID 167158518

IUPAC4-[ethenyl-[(1Z)-3-(methylamino)buta-1,3-dienyl]amino]-2-(1-sulfanylethyl)pentan-1-ol
SMILESC=CN(/C=C\C(=C)NC)C(C)CC(CO)C(C)S
InChIInChI=1S/C14H26N2OS/c1-6-16(8-7-11(2)15-5)12(3)9-14(10-17)13(4)18/h6-8,12-15,17-18H,1-2,9-10H2,3-5H3/b8-7-
InChIKeyDWNYVZQGSBIIIK-FPLPWBNLSA-N
MW270.44 g/mol
LogP2.38
Rot. Bonds9

About 4-[ethenyl-[(1Z)-3-(methylamino)buta-1,3-dienyl]amino]-2-(1-sulfanylethyl)pentan-1-ol

4-[ethenyl-[(1Z)-3-(methylamino)buta-1,3-dienyl]amino]-2-(1-sulfanylethyl)pentan-1-ol (PubChem CID 167158518) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is 4-[ethenyl-[(1Z)-3-(methylamino)buta-1,3-dienyl]amino]-2-(1-sulfanylethyl)pentan-1-ol.

Molecular Properties

Compound Name4-[ethenyl-[(1Z)-3-(methylamino)buta-1,3-dienyl]amino]-2-(1-sulfanylethyl)pentan-1-ol
PubChem CID167158518
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC Name4-[ethenyl-[(1Z)-3-(methylamino)buta-1,3-dienyl]amino]-2-(1-sulfanylethyl)pentan-1-ol
SMILESC=CN(/C=C\C(=C)NC)C(C)CC(CO)C(C)S
InChIInChI=1S/C14H26N2OS/c1-6-16(8-7-11(2)15-5)12(3)9-14(10-17)13(4)18/h6-8,12-15,17-18H,1-2,9-10H2,3-5H3/b8-7-
InChIKeyDWNYVZQGSBIIIK-FPLPWBNLSA-N
XLogP2.38
TPSA35.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[ethenyl-[(1Z)-3-(methylamino)buta-1,3-dienyl]amino]-2-(1-sulfanylethyl)pentan-1-ol?
The IUPAC name of 4-[ethenyl-[(1Z)-3-(methylamino)buta-1,3-dienyl]amino]-2-(1-sulfanylethyl)pentan-1-ol (CID 167158518) is 4-[ethenyl-[(1Z)-3-(methylamino)buta-1,3-dienyl]amino]-2-(1-sulfanylethyl)pentan-1-ol.
What is the SMILES notation for 4-[ethenyl-[(1Z)-3-(methylamino)buta-1,3-dienyl]amino]-2-(1-sulfanylethyl)pentan-1-ol?
The canonical SMILES for 4-[ethenyl-[(1Z)-3-(methylamino)buta-1,3-dienyl]amino]-2-(1-sulfanylethyl)pentan-1-ol is C=CN(/C=C\C(=C)NC)C(C)CC(CO)C(C)S.
What is the InChIKey of 4-[ethenyl-[(1Z)-3-(methylamino)buta-1,3-dienyl]amino]-2-(1-sulfanylethyl)pentan-1-ol?
The InChIKey is DWNYVZQGSBIIIK-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H26N2OS/c1-6-16(8-7-11(2)15-5)12(3)9-14(10-17)13(4)18/h6-8,12-15,17-18H,1-2,9-10H2,3-5H3/b8-7-.
What are the key properties of 4-[ethenyl-[(1Z)-3-(methylamino)buta-1,3-dienyl]amino]-2-(1-sulfanylethyl)pentan-1-ol?
4-[ethenyl-[(1Z)-3-(methylamino)buta-1,3-dienyl]amino]-2-(1-sulfanylethyl)pentan-1-ol has a molecular weight of 270.44 g/mol, XLogP of 2.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethenyl-[(1Z)-3-(methylamino)buta-1,3-dienyl]amino]-2-(1-sulfanylethyl)pentan-1-ol is sourced from PubChem (CID 167158518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).