N-[(1Z)-1-[9-chloro-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridin-3-yl]buta-1,3-dienyl]ethanimidoyl cyanide

C32H38ClN5 — CID 129029199

IUPACN-[(1Z)-1-[9-chloro-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridin-3-yl]buta-1,3-dienyl]ethanimidoyl cyanide
SMILESC=C/C=C(\N=C(/C)C#N)C1CCc2c(nc3cc(C(=C)N4CCN(C(=C)CCCC)CC4)ccc3c2Cl)C1
InChIInChI=1S/C32H38ClN5/c1-6-8-10-23(4)37-15-17-38(18-16-37)24(5)25-11-13-27-30(19-25)36-31-20-26(12-14-28(31)32(27)33)29(9-7-2)35-22(3)21-34/h7,9,11,13,19,26H,2,4-6,8,10,12,14-18,20H2,1,3H3/b29-9-,35-22+
InChIKeyPDLPQFCDLQYQOI-JBOFUXQKSA-N
MW528.14 g/mol
LogP7.34
Rot. Bonds9

About N-[(1Z)-1-[9-chloro-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridin-3-yl]buta-1,3-dienyl]ethanimidoyl cyanide

N-[(1Z)-1-[9-chloro-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridin-3-yl]buta-1,3-dienyl]ethanimidoyl cyanide (PubChem CID 129029199) has the molecular formula C32H38ClN5 and a molecular weight of 528.14 g/mol. Its IUPAC name is N-[(1Z)-1-[9-chloro-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridin-3-yl]buta-1,3-dienyl]ethanimidoyl cyanide.

Molecular Properties

Compound NameN-[(1Z)-1-[9-chloro-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridin-3-yl]buta-1,3-dienyl]ethanimidoyl cyanide
PubChem CID129029199
Molecular FormulaC32H38ClN5
Molecular Weight528.14 g/mol
Exact Mass527.28
IUPAC NameN-[(1Z)-1-[9-chloro-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridin-3-yl]buta-1,3-dienyl]ethanimidoyl cyanide
SMILESC=C/C=C(\N=C(/C)C#N)C1CCc2c(nc3cc(C(=C)N4CCN(C(=C)CCCC)CC4)ccc3c2Cl)C1
InChIInChI=1S/C32H38ClN5/c1-6-8-10-23(4)37-15-17-38(18-16-37)24(5)25-11-13-27-30(19-25)36-31-20-26(12-14-28(31)32(27)33)29(9-7-2)35-22(3)21-34/h7,9,11,13,19,26H,2,4-6,8,10,12,14-18,20H2,1,3H3/b29-9-,35-22+
InChIKeyPDLPQFCDLQYQOI-JBOFUXQKSA-N
XLogP7.34
TPSA55.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.14
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-[9-chloro-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridin-3-yl]buta-1,3-dienyl]ethanimidoyl cyanide?
The IUPAC name of N-[(1Z)-1-[9-chloro-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridin-3-yl]buta-1,3-dienyl]ethanimidoyl cyanide (CID 129029199) is N-[(1Z)-1-[9-chloro-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridin-3-yl]buta-1,3-dienyl]ethanimidoyl cyanide.
What is the SMILES notation for N-[(1Z)-1-[9-chloro-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridin-3-yl]buta-1,3-dienyl]ethanimidoyl cyanide?
The canonical SMILES for N-[(1Z)-1-[9-chloro-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridin-3-yl]buta-1,3-dienyl]ethanimidoyl cyanide is C=C/C=C(\N=C(/C)C#N)C1CCc2c(nc3cc(C(=C)N4CCN(C(=C)CCCC)CC4)ccc3c2Cl)C1.
What is the InChIKey of N-[(1Z)-1-[9-chloro-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridin-3-yl]buta-1,3-dienyl]ethanimidoyl cyanide?
The InChIKey is PDLPQFCDLQYQOI-JBOFUXQKSA-N. The full InChI is InChI=1S/C32H38ClN5/c1-6-8-10-23(4)37-15-17-38(18-16-37)24(5)25-11-13-27-30(19-25)36-31-20-26(12-14-28(31)32(27)33)29(9-7-2)35-22(3)21-34/h7,9,11,13,19,26H,2,4-6,8,10,12,14-18,20H2,1,3H3/b29-9-,35-22+.
What are the key properties of N-[(1Z)-1-[9-chloro-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridin-3-yl]buta-1,3-dienyl]ethanimidoyl cyanide?
N-[(1Z)-1-[9-chloro-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridin-3-yl]buta-1,3-dienyl]ethanimidoyl cyanide has a molecular weight of 528.14 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-[9-chloro-6-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-1,2,3,4-tetrahydroacridin-3-yl]buta-1,3-dienyl]ethanimidoyl cyanide is sourced from PubChem (CID 129029199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).