2-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]ethyl N-(6-hydroxyhexyl)carbamate

C35H43N3O5 — CID 58174010

IUPAC2-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]ethyl N-(6-hydroxyhexyl)carbamate
SMILESCC/N=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)/b36-30+
InChIKeyAMVUPILNSWPQRO-FMIFUCRQSA-N
MW585.75 g/mol
LogP6.40
Rot. Bonds12

About 2-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]ethyl N-(6-hydroxyhexyl)carbamate

2-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]ethyl N-(6-hydroxyhexyl)carbamate (PubChem CID 58174010) has the molecular formula C35H43N3O5 and a molecular weight of 585.75 g/mol. Its IUPAC name is 2-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]ethyl N-(6-hydroxyhexyl)carbamate.

Molecular Properties

Compound Name2-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]ethyl N-(6-hydroxyhexyl)carbamate
PubChem CID58174010
Molecular FormulaC35H43N3O5
Molecular Weight585.75 g/mol
Exact Mass585.32
IUPAC Name2-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]ethyl N-(6-hydroxyhexyl)carbamate
SMILESCC/N=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)/b36-30+
InChIKeyAMVUPILNSWPQRO-FMIFUCRQSA-N
XLogP6.40
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]ethyl N-(6-hydroxyhexyl)carbamate?
The IUPAC name of 2-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]ethyl N-(6-hydroxyhexyl)carbamate (CID 58174010) is 2-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]ethyl N-(6-hydroxyhexyl)carbamate.
What is the SMILES notation for 2-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]ethyl N-(6-hydroxyhexyl)carbamate?
The canonical SMILES for 2-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]ethyl N-(6-hydroxyhexyl)carbamate is CC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)N(C)CCOC(=O)NCCCCCCO)c-2cc1C.
What is the InChIKey of 2-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]ethyl N-(6-hydroxyhexyl)carbamate?
The InChIKey is AMVUPILNSWPQRO-FMIFUCRQSA-N. 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)/b36-30+.
What are the key properties of 2-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]ethyl N-(6-hydroxyhexyl)carbamate?
2-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]ethyl N-(6-hydroxyhexyl)carbamate has a molecular weight of 585.75 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]ethyl N-(6-hydroxyhexyl)carbamate is sourced from PubChem (CID 58174010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).