diethyl-[6-methyl-9-[2-[methyl-[3-[[(E)-8-methylnon-6-enyl]amino]-3-oxopropyl]carbamoyl]phenyl]xanthen-3-ylidene]azanium

C39H50N3O3+ — CID 157170794

About diethyl-[6-methyl-9-[2-[methyl-[3-[[(E)-8-methylnon-6-enyl]amino]-3-oxopropyl]carbamoyl]phenyl]xanthen-3-ylidene]azanium

diethyl-[6-methyl-9-[2-[methyl-[3-[[(E)-8-methylnon-6-enyl]amino]-3-oxopropyl]carbamoyl]phenyl]xanthen-3-ylidene]azanium (PubChem CID 157170794) has the molecular formula C39H50N3O3+ and a molecular weight of 608.85 g/mol. Its IUPAC name is diethyl-[6-methyl-9-[2-[methyl-[3-[[(E)-8-methylnon-6-enyl]amino]-3-oxopropyl]carbamoyl]phenyl]xanthen-3-ylidene]azanium.

Molecular Properties

• Compound Name: diethyl-[6-methyl-9-[2-[methyl-[3-[[(E)-8-methylnon-6-enyl]amino]-3-oxopropyl]carbamoyl]phenyl]xanthen-3-ylidene]azanium
• PubChem CID: 157170794
• Molecular Formula: C39H50N3O3+
• Molecular Weight: 608.85 g/mol
• Exact Mass: 608.38
• IUPAC Name: diethyl-[6-methyl-9-[2-[methyl-[3-[[(E)-8-methylnon-6-enyl]amino]-3-oxopropyl]carbamoyl]phenyl]xanthen-3-ylidene]azanium
• SMILES: CC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N(C)CCC(=O)NCCCCC/C=C/C(C)C)c3ccc(C)cc3oc-2c1
• InChI: InChI=1S/C39H49N3O3/c1-7-42(8-2)30-20-22-34-36(27-30)45-35-26-29(5)19-21-33(35)38(34)31-17-13-14-18-32(31)39(44)41(6)25-23-37(43)40-24-15-11-9-10-12-16-28(3)4/h12-14,16-22,26-28H,7-11,15,23-25H2,1-6H3/p+1/b16-12+
• InChIKey: FRYHBOKPCVNHKG-FOWTUZBSSA-O
• XLogP: 7.68
• TPSA: 65.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.85
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl-[6-methyl-9-[2-[methyl-[3-[[(E)-8-methylnon-6-enyl]amino]-3-oxopropyl]carbamoyl]phenyl]xanthen-3-ylidene]azanium?

The IUPAC name of diethyl-[6-methyl-9-[2-[methyl-[3-[[(E)-8-methylnon-6-enyl]amino]-3-oxopropyl]carbamoyl]phenyl]xanthen-3-ylidene]azanium (CID 157170794) is diethyl-[6-methyl-9-[2-[methyl-[3-[[(E)-8-methylnon-6-enyl]amino]-3-oxopropyl]carbamoyl]phenyl]xanthen-3-ylidene]azanium.

What is the SMILES notation for diethyl-[6-methyl-9-[2-[methyl-[3-[[(E)-8-methylnon-6-enyl]amino]-3-oxopropyl]carbamoyl]phenyl]xanthen-3-ylidene]azanium?

The canonical SMILES for diethyl-[6-methyl-9-[2-[methyl-[3-[[(E)-8-methylnon-6-enyl]amino]-3-oxopropyl]carbamoyl]phenyl]xanthen-3-ylidene]azanium is CC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)N(C)CCC(=O)NCCCCC/C=C/C(C)C)c3ccc(C)cc3oc-2c1.

What is the InChIKey of diethyl-[6-methyl-9-[2-[methyl-[3-[[(E)-8-methylnon-6-enyl]amino]-3-oxopropyl]carbamoyl]phenyl]xanthen-3-ylidene]azanium?

The InChIKey is FRYHBOKPCVNHKG-FOWTUZBSSA-O. The full InChI is InChI=1S/C39H49N3O3/c1-7-42(8-2)30-20-22-34-36(27-30)45-35-26-29(5)19-21-33(35)38(34)31-17-13-14-18-32(31)39(44)41(6)25-23-37(43)40-24-15-11-9-10-12-16-28(3)4/h12-14,16-22,26-28H,7-11,15,23-25H2,1-6H3/p+1/b16-12+.

What are the key properties of diethyl-[6-methyl-9-[2-[methyl-[3-[[(E)-8-methylnon-6-enyl]amino]-3-oxopropyl]carbamoyl]phenyl]xanthen-3-ylidene]azanium?

diethyl-[6-methyl-9-[2-[methyl-[3-[[(E)-8-methylnon-6-enyl]amino]-3-oxopropyl]carbamoyl]phenyl]xanthen-3-ylidene]azanium has a molecular weight of 608.85 g/mol, XLogP of 7.68, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[6-methyl-9-[2-[methyl-[3-[[(E)-8-methylnon-6-enyl]amino]-3-oxopropyl]carbamoyl]phenyl]xanthen-3-ylidene]azanium is sourced from PubChem (CID 157170794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).