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

C68H69Cl3N4O7S2 — CID 172972513

IUPAC4-(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
SMILESCCOCCn1c2ccc(C(=O)CCCSc3ccc(Cl)cc3)cc2c2cc(C(=O)c3ccccc3C)ccc21.CCOCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(CCCSc3ccc(Cl)cc3)=N/O)ccc21.Cl.NO
InChIInChI=1S/C34H33ClN2O3S.C34H32ClNO3S.ClH.H3NO/c1-3-40-19-18-37-32-16-10-24(31(36-39)9-6-20-41-27-14-12-26(35)13-15-27)21-29(32)30-22-25(11-17-33(30)37)34(38)28-8-5-4-7-23(28)2;1-3-39-19-18-36-31-16-10-24(33(37)9-6-20-40-27-14-12-26(35)13-15-27)21-29(31)30-22-25(11-17-32(30)36)34(38)28-8-5-4-7-23(28)2;;1-2/h4-5,7-8,10-17,21-22,39H,3,6,9,18-20H2,1-2H3;4-5,7-8,10-17,21-22H,3,6,9,18-20H2,1-2H3;1H;2H,1H2/b36-31+;;;
InChIKeyXJANRUNPWMHGPS-MNDWRGKASA-N
MW1224.81 g/mol
LogP17.31
Rot. Bonds24

About 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

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 (PubChem CID 172972513) has the molecular formula C68H69Cl3N4O7S2 and a molecular weight of 1224.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID172972513
Molecular FormulaC68H69Cl3N4O7S2
Molecular Weight1224.81 g/mol
Exact Mass1222.37
IUPAC Name4-(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
SMILESCCOCCn1c2ccc(C(=O)CCCSc3ccc(Cl)cc3)cc2c2cc(C(=O)c3ccccc3C)ccc21.CCOCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(CCCSc3ccc(Cl)cc3)=N/O)ccc21.Cl.NO
InChIInChI=1S/C34H33ClN2O3S.C34H32ClNO3S.ClH.H3NO/c1-3-40-19-18-37-32-16-10-24(31(36-39)9-6-20-41-27-14-12-26(35)13-15-27)21-29(32)30-22-25(11-17-33(30)37)34(38)28-8-5-4-7-23(28)2;1-3-39-19-18-36-31-16-10-24(33(37)9-6-20-40-27-14-12-26(35)13-15-27)21-29(31)30-22-25(11-17-32(30)36)34(38)28-8-5-4-7-23(28)2;;1-2/h4-5,7-8,10-17,21-22,39H,3,6,9,18-20H2,1-2H3;4-5,7-8,10-17,21-22H,3,6,9,18-20H2,1-2H3;1H;2H,1H2/b36-31+;;;
InChIKeyXJANRUNPWMHGPS-MNDWRGKASA-N
XLogP17.31
TPSA158.37 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001224.81
LogP ≤ 517.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[9-ethyl-6-[(E)-N-hydroxy-C-propylcarbonimidoyl]carbazol-3-yl]-(2-methylphenyl)methanone
CID 155166271
[[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate
CID 76562841
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate
CID 138510789
[(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
acetyloxymethylidene-[3-(4-chlorophenyl)sulfanylpropyl]-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]azanium
CID 162773324
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pentan-1-one
CID 144844132
[(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
[[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
[6-[C-(2-cyclohexylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone
CID 155166254
[6-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]-9-[2-[2-[2-[3-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]-6-(2,4,6-trimethylbenzoyl)carbazol-9-yl]ethoxy]ethoxy]ethyl]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone
CID 131742093
[(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOCCn1c2ccc(C(=O)CCCSc3ccc(Cl)cc3)cc2c2cc(C(=O)c3ccccc3C)ccc21.CCOCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(CCCSc3ccc(Cl)cc3)=N/O)ccc21.Cl.NO.
What is the InChIKey of 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?
The InChIKey is XJANRUNPWMHGPS-MNDWRGKASA-N. The full InChI is InChI=1S/C34H33ClN2O3S.C34H32ClNO3S.ClH.H3NO/c1-3-40-19-18-37-32-16-10-24(31(36-39)9-6-20-41-27-14-12-26(35)13-15-27)21-29(32)30-22-25(11-17-33(30)37)34(38)28-8-5-4-7-23(28)2;1-3-39-19-18-36-31-16-10-24(33(37)9-6-20-40-27-14-12-26(35)13-15-27)21-29(31)30-22-25(11-17-32(30)36)34(38)28-8-5-4-7-23(28)2;;1-2/h4-5,7-8,10-17,21-22,39H,3,6,9,18-20H2,1-2H3;4-5,7-8,10-17,21-22H,3,6,9,18-20H2,1-2H3;1H;2H,1H2/b36-31+;;;.
What are the key properties of 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?
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 has a molecular weight of 1224.81 g/mol, XLogP of 17.31, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172972513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).