[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecylazanium bromide

C29H41BrClNS — CID 24747725

IUPAC[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecylazanium bromide
SMILESCCCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIInChI=1S/C29H41ClNS.BrH/c1-4-5-6-7-8-9-10-11-14-21-31(2,3)22-15-17-25-26-16-12-13-18-28(26)32-29-20-19-24(30)23-27(25)29;/h12-13,16-20,23H,4-11,14-15,21-22H2,1-3H3;1H/q+1;/p-1/b25-17-;
InChIKeyXNZDUZXLPJISGW-JVKBBZCWSA-M
MW551.08 g/mol
LogP6.24
Rot. Bonds13

About [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecylazanium bromide

[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecylazanium bromide (PubChem CID 24747725) has the molecular formula C29H41BrClNS and a molecular weight of 551.08 g/mol. Its IUPAC name is [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecylazanium bromide.

Molecular Properties

Compound Name[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecylazanium bromide
PubChem CID24747725
Molecular FormulaC29H41BrClNS
Molecular Weight551.08 g/mol
Exact Mass549.18
IUPAC Name[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecylazanium bromide
SMILESCCCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIInChI=1S/C29H41ClNS.BrH/c1-4-5-6-7-8-9-10-11-14-21-31(2,3)22-15-17-25-26-16-12-13-18-28(26)32-29-20-19-24(30)23-27(25)29;/h12-13,16-20,23H,4-11,14-15,21-22H2,1-3H3;1H/q+1;/p-1/b25-17-;
InChIKeyXNZDUZXLPJISGW-JVKBBZCWSA-M
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.08
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecylazanium bromide?
The IUPAC name of [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecylazanium bromide (CID 24747725) is [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecylazanium bromide.
What is the SMILES notation for [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecylazanium bromide?
The canonical SMILES for [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecylazanium bromide is CCCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-].
What is the InChIKey of [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecylazanium bromide?
The InChIKey is XNZDUZXLPJISGW-JVKBBZCWSA-M. The full InChI is InChI=1S/C29H41ClNS.BrH/c1-4-5-6-7-8-9-10-11-14-21-31(2,3)22-15-17-25-26-16-12-13-18-28(26)32-29-20-19-24(30)23-27(25)29;/h12-13,16-20,23H,4-11,14-15,21-22H2,1-3H3;1H/q+1;/p-1/b25-17-;.
What are the key properties of [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecylazanium bromide?
[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecylazanium bromide has a molecular weight of 551.08 g/mol, XLogP of 6.24, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecylazanium bromide is sourced from PubChem (CID 24747725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).