ethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium

C35H44N3O5+ — CID 58174009

IUPACethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium
SMILESCC/[NH+]=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)N(C)CCOC(=O)NCCCCCCO)c-2cc1C
InChIInChI=1S/C35H43N3O5/c1-6-36-30-22-32-29(20-25(30)4)33(28-19-23(2)24(3)21-31(28)43-32)26-13-9-10-14-27(26)34(40)38(5)16-18-42-35(41)37-15-11-7-8-12-17-39/h9-10,13-14,19-22,39H,6-8,11-12,15-18H2,1-5H3,(H,37,41)/p+1/b36-30+
InChIKeyAMVUPILNSWPQRO-FMIFUCRQSA-O
MW586.75 g/mol
LogP4.48
Rot. Bonds12

About ethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium

ethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium (PubChem CID 58174009) has the molecular formula C35H44N3O5+ and a molecular weight of 586.75 g/mol. Its IUPAC name is ethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium.

Molecular Properties

Compound Nameethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium
PubChem CID58174009
Molecular FormulaC35H44N3O5+
Molecular Weight586.75 g/mol
Exact Mass586.33
IUPAC Nameethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium
SMILESCC/[NH+]=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)N(C)CCOC(=O)NCCCCCCO)c-2cc1C
InChIInChI=1S/C35H43N3O5/c1-6-36-30-22-32-29(20-25(30)4)33(28-19-23(2)24(3)21-31(28)43-32)26-13-9-10-14-27(26)34(40)38(5)16-18-42-35(41)37-15-11-7-8-12-17-39/h9-10,13-14,19-22,39H,6-8,11-12,15-18H2,1-5H3,(H,37,41)/p+1/b36-30+
InChIKeyAMVUPILNSWPQRO-FMIFUCRQSA-O
XLogP4.48
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.75
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium?
The IUPAC name of ethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium (CID 58174009) is ethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium.
What is the SMILES notation for ethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium?
The canonical SMILES for ethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium is CC/[NH+]=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)N(C)CCOC(=O)NCCCCCCO)c-2cc1C.
What is the InChIKey of ethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium?
The InChIKey is AMVUPILNSWPQRO-FMIFUCRQSA-O. The full InChI is InChI=1S/C35H43N3O5/c1-6-36-30-22-32-29(20-25(30)4)33(28-19-23(2)24(3)21-31(28)43-32)26-13-9-10-14-27(26)34(40)38(5)16-18-42-35(41)37-15-11-7-8-12-17-39/h9-10,13-14,19-22,39H,6-8,11-12,15-18H2,1-5H3,(H,37,41)/p+1/b36-30+.
What are the key properties of ethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium?
ethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium has a molecular weight of 586.75 g/mol, XLogP of 4.48, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]azanium is sourced from PubChem (CID 58174009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).