[4-[[4-(dimethylamino)phenyl]-[4-[4-(6-methoxy-6-oxohexyl)piperazin-1-yl]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-methylazanium

C33H45N4O2+ — CID 143831377

IUPAC[4-[[4-(dimethylamino)phenyl]-[4-[4-(6-methoxy-6-oxohexyl)piperazin-1-yl]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-methylazanium
SMILESC[NH2+]C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N3CCN(CCCCCC(=O)OC)CC3)cc2)C=C1
InChIInChI=1S/C33H44N4O2/c1-34-29-15-9-26(10-16-29)33(27-11-17-30(18-12-27)35(2)3)28-13-19-31(20-14-28)37-24-22-36(23-25-37)21-7-5-6-8-32(38)39-4/h9-20,29,34H,5-8,21-25H2,1-4H3/p+1/b33-26-
InChIKeyBTUVPBOTFXMPSC-MKFPQRGTSA-O
MW529.75 g/mol
LogP4.10
Rot. Bonds11

About [4-[[4-(dimethylamino)phenyl]-[4-[4-(6-methoxy-6-oxohexyl)piperazin-1-yl]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-methylazanium

[4-[[4-(dimethylamino)phenyl]-[4-[4-(6-methoxy-6-oxohexyl)piperazin-1-yl]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-methylazanium (PubChem CID 143831377) has the molecular formula C33H45N4O2+ and a molecular weight of 529.75 g/mol. Its IUPAC name is [4-[[4-(dimethylamino)phenyl]-[4-[4-(6-methoxy-6-oxohexyl)piperazin-1-yl]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-methylazanium.

Molecular Properties

Compound Name[4-[[4-(dimethylamino)phenyl]-[4-[4-(6-methoxy-6-oxohexyl)piperazin-1-yl]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-methylazanium
PubChem CID143831377
Molecular FormulaC33H45N4O2+
Molecular Weight529.75 g/mol
Exact Mass529.35
IUPAC Name[4-[[4-(dimethylamino)phenyl]-[4-[4-(6-methoxy-6-oxohexyl)piperazin-1-yl]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-methylazanium
SMILESC[NH2+]C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N3CCN(CCCCCC(=O)OC)CC3)cc2)C=C1
InChIInChI=1S/C33H44N4O2/c1-34-29-15-9-26(10-16-29)33(27-11-17-30(18-12-27)35(2)3)28-13-19-31(20-14-28)37-24-22-36(23-25-37)21-7-5-6-8-32(38)39-4/h9-20,29,34H,5-8,21-25H2,1-4H3/p+1/b33-26-
InChIKeyBTUVPBOTFXMPSC-MKFPQRGTSA-O
XLogP4.10
TPSA52.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.75
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol
CID 143831388
methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate
CID 177042407
N-[4-(dimethylamino)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 109033786
4-(dimethylamino)-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 38810454
methyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 113114384
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
methyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate
CID 10017544
6-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)hexan-1-one
CID 10573099
methyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate
CID 14209810
ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate
CID 21462657
[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281574
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(dimethylamino)phenyl]-[4-[4-(6-methoxy-6-oxohexyl)piperazin-1-yl]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-methylazanium?
The IUPAC name of [4-[[4-(dimethylamino)phenyl]-[4-[4-(6-methoxy-6-oxohexyl)piperazin-1-yl]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-methylazanium (CID 143831377) is [4-[[4-(dimethylamino)phenyl]-[4-[4-(6-methoxy-6-oxohexyl)piperazin-1-yl]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-methylazanium.
What is the SMILES notation for [4-[[4-(dimethylamino)phenyl]-[4-[4-(6-methoxy-6-oxohexyl)piperazin-1-yl]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-methylazanium?
The canonical SMILES for [4-[[4-(dimethylamino)phenyl]-[4-[4-(6-methoxy-6-oxohexyl)piperazin-1-yl]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-methylazanium is C[NH2+]C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N3CCN(CCCCCC(=O)OC)CC3)cc2)C=C1.
What is the InChIKey of [4-[[4-(dimethylamino)phenyl]-[4-[4-(6-methoxy-6-oxohexyl)piperazin-1-yl]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-methylazanium?
The InChIKey is BTUVPBOTFXMPSC-MKFPQRGTSA-O. The full InChI is InChI=1S/C33H44N4O2/c1-34-29-15-9-26(10-16-29)33(27-11-17-30(18-12-27)35(2)3)28-13-19-31(20-14-28)37-24-22-36(23-25-37)21-7-5-6-8-32(38)39-4/h9-20,29,34H,5-8,21-25H2,1-4H3/p+1/b33-26-.
What are the key properties of [4-[[4-(dimethylamino)phenyl]-[4-[4-(6-methoxy-6-oxohexyl)piperazin-1-yl]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-methylazanium?
[4-[[4-(dimethylamino)phenyl]-[4-[4-(6-methoxy-6-oxohexyl)piperazin-1-yl]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-methylazanium has a molecular weight of 529.75 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(dimethylamino)phenyl]-[4-[4-(6-methoxy-6-oxohexyl)piperazin-1-yl]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-methylazanium is sourced from PubChem (CID 143831377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).