2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

C41H58N8O6+2 — CID 134530835

IUPAC2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N=[N+]=[N-])cc21
InChIInChI=1S/C41H56N8O6/c1-49(2,3)21-18-44-40(51)17-22-52-24-26-54-28-29-55-27-25-53-23-19-45-39(50)12-8-5-9-20-48-38-31-34(46-47-43)14-16-36(38)35-15-13-33(42)30-37(35)41(48)32-10-6-4-7-11-32/h4,6-7,10-11,13-16,30-31H,5,8-9,12,17-29,42H2,1-3H3/p+2
InChIKeyLBOONOVDWHYHBX-UHFFFAOYSA-P
MW758.96 g/mol
LogP5.43
Rot. Bonds26

About 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (PubChem CID 134530835) has the molecular formula C41H58N8O6+2 and a molecular weight of 758.96 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
PubChem CID134530835
Molecular FormulaC41H58N8O6+2
Molecular Weight758.96 g/mol
Exact Mass758.45
IUPAC Name2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N=[N+]=[N-])cc21
InChIInChI=1S/C41H56N8O6/c1-49(2,3)21-18-44-40(51)17-22-52-24-26-54-28-29-55-27-25-53-23-19-45-39(50)12-8-5-9-20-48-38-31-34(46-47-43)14-16-36(38)35-15-13-33(42)30-37(35)41(48)32-10-6-4-7-11-32/h4,6-7,10-11,13-16,30-31H,5,8-9,12,17-29,42H2,1-3H3/p+2
InChIKeyLBOONOVDWHYHBX-UHFFFAOYSA-P
XLogP5.43
TPSA173.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.96
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?
The IUPAC name of 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (CID 134530835) is 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?
The canonical SMILES for 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is C[N+](C)(C)CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N=[N+]=[N-])cc21.
What is the InChIKey of 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?
The InChIKey is LBOONOVDWHYHBX-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H56N8O6/c1-49(2,3)21-18-44-40(51)17-22-52-24-26-54-28-29-55-27-25-53-23-19-45-39(50)12-8-5-9-20-48-38-31-34(46-47-43)14-16-36(38)35-15-13-33(42)30-37(35)41(48)32-10-6-4-7-11-32/h4,6-7,10-11,13-16,30-31H,5,8-9,12,17-29,42H2,1-3H3/p+2.
What are the key properties of 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?
2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium has a molecular weight of 758.96 g/mol, XLogP of 5.43, 26 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is sourced from PubChem (CID 134530835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).