acetyloxymethylidene-[3-(4-chlorophenyl)sulfanylpropyl]-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]azanium

C34H32ClN2O3S+ — CID 162773324

IUPACacetyloxymethylidene-[3-(4-chlorophenyl)sulfanylpropyl]-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]azanium
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/[N+](=C/OC(C)=O)CCCSc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C34H32ClN2O3S/c1-4-37-32-16-10-25(34(39)29-9-6-5-8-23(29)2)20-30(32)31-21-27(13-17-33(31)37)36(22-40-24(3)38)18-7-19-41-28-14-11-26(35)12-15-28/h5-6,8-17,20-22H,4,7,18-19H2,1-3H3/q+1/b36-22+
InChIKeyWDEJVPDLVMKOLH-HPNXWYHWSA-N
MW584.16 g/mol
LogP8.43
Rot. Bonds10

About acetyloxymethylidene-[3-(4-chlorophenyl)sulfanylpropyl]-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]azanium

acetyloxymethylidene-[3-(4-chlorophenyl)sulfanylpropyl]-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]azanium (PubChem CID 162773324) has the molecular formula C34H32ClN2O3S+ and a molecular weight of 584.16 g/mol. Its IUPAC name is acetyloxymethylidene-[3-(4-chlorophenyl)sulfanylpropyl]-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]azanium.

Molecular Properties

Compound Nameacetyloxymethylidene-[3-(4-chlorophenyl)sulfanylpropyl]-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]azanium
PubChem CID162773324
Molecular FormulaC34H32ClN2O3S+
Molecular Weight584.16 g/mol
Exact Mass583.18
IUPAC Nameacetyloxymethylidene-[3-(4-chlorophenyl)sulfanylpropyl]-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]azanium
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/[N+](=C/OC(C)=O)CCCSc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C34H32ClN2O3S/c1-4-37-32-16-10-25(34(39)29-9-6-5-8-23(29)2)20-30(32)31-21-27(13-17-33(31)37)36(22-40-24(3)38)18-7-19-41-28-14-11-26(35)12-15-28/h5-6,8-17,20-22H,4,7,18-19H2,1-3H3/q+1/b36-22+
InChIKeyWDEJVPDLVMKOLH-HPNXWYHWSA-N
XLogP8.43
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.16
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate
CID 138510789
[[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate
CID 76562841
[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
CID 76562821
[[(Z)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobut-2-en-2-yl]amino] trifluoromethanesulfinate
CID 123741579
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] (2E)-2-ethenylpenta-2,4-dienoate
CID 89134486
[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate
CID 172923587
4-(4-chlorophenyl)sulfanyl-1-[9-(2-ethoxyethyl)-6-(2-methylbenzoyl)carbazol-3-yl]butan-1-one;[6-[(E)-C-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxycarbonimidoyl]-9-(2-ethoxyethyl)carbazol-3-yl]-(2-methylphenyl)methanone;hydroxylamine;hydrochloride
CID 172972513
ethane;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 144561442
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pentan-1-one
CID 144844132
[(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate
CID 134392058
[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]methylideneamino] acetate
CID 76569446
[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate;[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;bis([(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxo-4-phenylsulfanylbutan-2-ylidene]amino] acetate);[(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxo-4-phenylsulfanylpentan-2-ylidene]amino] acetate
CID 172948668

Frequently Asked Questions

What is the IUPAC name of acetyloxymethylidene-[3-(4-chlorophenyl)sulfanylpropyl]-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]azanium?
The IUPAC name of acetyloxymethylidene-[3-(4-chlorophenyl)sulfanylpropyl]-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]azanium (CID 162773324) is acetyloxymethylidene-[3-(4-chlorophenyl)sulfanylpropyl]-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]azanium.
What is the SMILES notation for acetyloxymethylidene-[3-(4-chlorophenyl)sulfanylpropyl]-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]azanium?
The canonical SMILES for acetyloxymethylidene-[3-(4-chlorophenyl)sulfanylpropyl]-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]azanium is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/[N+](=C/OC(C)=O)CCCSc3ccc(Cl)cc3)ccc21.
What is the InChIKey of acetyloxymethylidene-[3-(4-chlorophenyl)sulfanylpropyl]-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]azanium?
The InChIKey is WDEJVPDLVMKOLH-HPNXWYHWSA-N. The full InChI is InChI=1S/C34H32ClN2O3S/c1-4-37-32-16-10-25(34(39)29-9-6-5-8-23(29)2)20-30(32)31-21-27(13-17-33(31)37)36(22-40-24(3)38)18-7-19-41-28-14-11-26(35)12-15-28/h5-6,8-17,20-22H,4,7,18-19H2,1-3H3/q+1/b36-22+.
What are the key properties of acetyloxymethylidene-[3-(4-chlorophenyl)sulfanylpropyl]-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]azanium?
acetyloxymethylidene-[3-(4-chlorophenyl)sulfanylpropyl]-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]azanium has a molecular weight of 584.16 g/mol, XLogP of 8.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethylidene-[3-(4-chlorophenyl)sulfanylpropyl]-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]azanium is sourced from PubChem (CID 162773324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).