2-[bis(carboxymethyl)amino]-6-[4-[2-(dimethylamino)-4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-N-ethyl-5-methoxyanilino]butanoylamino]hexanoic acid

C41H54N6O9 — CID 123752527

IUPAC2-[bis(carboxymethyl)amino]-6-[4-[2-(dimethylamino)-4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-N-ethyl-5-methoxyanilino]butanoylamino]hexanoic acid
SMILESCCN(CCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)c1cc(OC)c(-c2c3cc/c(=N\C)cc-3oc3cc(N(C)C)ccc23)cc1N(C)C
InChIInChI=1S/C41H54N6O9/c1-8-46(19-11-13-37(48)43-18-10-9-12-31(41(53)54)47(24-38(49)50)25-39(51)52)33-23-34(55-7)30(22-32(33)45(5)6)40-28-16-14-26(42-2)20-35(28)56-36-21-27(44(3)4)15-17-29(36)40/h14-17,20-23,31H,8-13,18-19,24-25H2,1-7H3,(H,43,48)(H,49,50)(H,51,52)(H,53,54)/b42-26+
InChIKeyRANYFOQGAIOMAR-OOWNWPBNSA-N
MW774.92 g/mol
LogP4.69
Rot. Bonds21

About 2-[bis(carboxymethyl)amino]-6-[4-[2-(dimethylamino)-4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-N-ethyl-5-methoxyanilino]butanoylamino]hexanoic acid

2-[bis(carboxymethyl)amino]-6-[4-[2-(dimethylamino)-4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-N-ethyl-5-methoxyanilino]butanoylamino]hexanoic acid (PubChem CID 123752527) has the molecular formula C41H54N6O9 and a molecular weight of 774.92 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-[4-[2-(dimethylamino)-4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-N-ethyl-5-methoxyanilino]butanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-6-[4-[2-(dimethylamino)-4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-N-ethyl-5-methoxyanilino]butanoylamino]hexanoic acid
PubChem CID123752527
Molecular FormulaC41H54N6O9
Molecular Weight774.92 g/mol
Exact Mass774.40
IUPAC Name2-[bis(carboxymethyl)amino]-6-[4-[2-(dimethylamino)-4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-N-ethyl-5-methoxyanilino]butanoylamino]hexanoic acid
SMILESCCN(CCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)c1cc(OC)c(-c2c3cc/c(=N\C)cc-3oc3cc(N(C)C)ccc23)cc1N(C)C
InChIInChI=1S/C41H54N6O9/c1-8-46(19-11-13-37(48)43-18-10-9-12-31(41(53)54)47(24-38(49)50)25-39(51)52)33-23-34(55-7)30(22-32(33)45(5)6)40-28-16-14-26(42-2)20-35(28)56-36-21-27(44(3)4)15-17-29(36)40/h14-17,20-23,31H,8-13,18-19,24-25H2,1-7H3,(H,43,48)(H,49,50)(H,51,52)(H,53,54)/b42-26+
InChIKeyRANYFOQGAIOMAR-OOWNWPBNSA-N
XLogP4.69
TPSA188.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.92
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[bis(carboxymethyl)amino]-6-[4-[2-(dimethylamino)-4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-N-ethyl-5-methoxyanilino]butanoylamino]hexanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-6-[4-[2-(dimethylamino)-4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-N-ethyl-5-methoxyanilino]butanoylamino]hexanoic acid (CID 123752527) is 2-[bis(carboxymethyl)amino]-6-[4-[2-(dimethylamino)-4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-N-ethyl-5-methoxyanilino]butanoylamino]hexanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-[4-[2-(dimethylamino)-4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-N-ethyl-5-methoxyanilino]butanoylamino]hexanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-[4-[2-(dimethylamino)-4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-N-ethyl-5-methoxyanilino]butanoylamino]hexanoic acid is CCN(CCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)c1cc(OC)c(-c2c3cc/c(=N\C)cc-3oc3cc(N(C)C)ccc23)cc1N(C)C.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-[4-[2-(dimethylamino)-4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-N-ethyl-5-methoxyanilino]butanoylamino]hexanoic acid?
The InChIKey is RANYFOQGAIOMAR-OOWNWPBNSA-N. The full InChI is InChI=1S/C41H54N6O9/c1-8-46(19-11-13-37(48)43-18-10-9-12-31(41(53)54)47(24-38(49)50)25-39(51)52)33-23-34(55-7)30(22-32(33)45(5)6)40-28-16-14-26(42-2)20-35(28)56-36-21-27(44(3)4)15-17-29(36)40/h14-17,20-23,31H,8-13,18-19,24-25H2,1-7H3,(H,43,48)(H,49,50)(H,51,52)(H,53,54)/b42-26+.
What are the key properties of 2-[bis(carboxymethyl)amino]-6-[4-[2-(dimethylamino)-4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-N-ethyl-5-methoxyanilino]butanoylamino]hexanoic acid?
2-[bis(carboxymethyl)amino]-6-[4-[2-(dimethylamino)-4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-N-ethyl-5-methoxyanilino]butanoylamino]hexanoic acid has a molecular weight of 774.92 g/mol, XLogP of 4.69, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-6-[4-[2-(dimethylamino)-4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-N-ethyl-5-methoxyanilino]butanoylamino]hexanoic acid is sourced from PubChem (CID 123752527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).