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

C40H52N6O9 — CID 72549238

IUPAC6-[4-[4-(3-amino-6-iminoxanthen-9-yl)-2-(diethylamino)-N-ethyl-5-methoxyanilino]butanoylamino]-2-[bis(carboxymethyl)amino]hexanoic acid
SMILES[H]/N=c1\ccc2c(-c3cc(N(CC)CC)c(N(CC)CCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)cc3OC)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C40H52N6O9/c1-5-44(6-2)31-21-29(39-27-15-13-25(41)19-34(27)55-35-20-26(42)14-16-28(35)39)33(54-4)22-32(31)45(7-3)18-10-12-36(47)43-17-9-8-11-30(40(52)53)46(23-37(48)49)24-38(50)51/h13-16,19-22,30,41H,5-12,17-18,23-24,42H2,1-4H3,(H,43,47)(H,48,49)(H,50,51)(H,52,53)/b41-25+
InChIKeyNTSFBODPPIOYGC-UACWCTJZSA-N
MW760.89 g/mol
LogP4.94
Rot. Bonds22

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

6-[4-[4-(3-amino-6-iminoxanthen-9-yl)-2-(diethylamino)-N-ethyl-5-methoxyanilino]butanoylamino]-2-[bis(carboxymethyl)amino]hexanoic acid (PubChem CID 72549238) has the molecular formula C40H52N6O9 and a molecular weight of 760.89 g/mol. Its IUPAC name is 6-[4-[4-(3-amino-6-iminoxanthen-9-yl)-2-(diethylamino)-N-ethyl-5-methoxyanilino]butanoylamino]-2-[bis(carboxymethyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[4-[4-(3-amino-6-iminoxanthen-9-yl)-2-(diethylamino)-N-ethyl-5-methoxyanilino]butanoylamino]-2-[bis(carboxymethyl)amino]hexanoic acid
PubChem CID72549238
Molecular FormulaC40H52N6O9
Molecular Weight760.89 g/mol
Exact Mass760.38
IUPAC Name6-[4-[4-(3-amino-6-iminoxanthen-9-yl)-2-(diethylamino)-N-ethyl-5-methoxyanilino]butanoylamino]-2-[bis(carboxymethyl)amino]hexanoic acid
SMILES[H]/N=c1\ccc2c(-c3cc(N(CC)CC)c(N(CC)CCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)cc3OC)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C40H52N6O9/c1-5-44(6-2)31-21-29(39-27-15-13-25(41)19-34(27)55-35-20-26(42)14-16-28(35)39)33(54-4)22-32(31)45(7-3)18-10-12-36(47)43-17-9-8-11-30(40(52)53)46(23-37(48)49)24-38(50)51/h13-16,19-22,30,41H,5-12,17-18,23-24,42H2,1-4H3,(H,43,47)(H,48,49)(H,50,51)(H,52,53)/b41-25+
InChIKeyNTSFBODPPIOYGC-UACWCTJZSA-N
XLogP4.94
TPSA222.96 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.89
LogP ≤ 54.94
H-Bond Donors ≤ 56
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': 'aniline', '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 6-[4-[4-(3-amino-6-iminoxanthen-9-yl)-2-(diethylamino)-N-ethyl-5-methoxyanilino]butanoylamino]-2-[bis(carboxymethyl)amino]hexanoic acid?
The IUPAC name of 6-[4-[4-(3-amino-6-iminoxanthen-9-yl)-2-(diethylamino)-N-ethyl-5-methoxyanilino]butanoylamino]-2-[bis(carboxymethyl)amino]hexanoic acid (CID 72549238) is 6-[4-[4-(3-amino-6-iminoxanthen-9-yl)-2-(diethylamino)-N-ethyl-5-methoxyanilino]butanoylamino]-2-[bis(carboxymethyl)amino]hexanoic acid.
What is the SMILES notation for 6-[4-[4-(3-amino-6-iminoxanthen-9-yl)-2-(diethylamino)-N-ethyl-5-methoxyanilino]butanoylamino]-2-[bis(carboxymethyl)amino]hexanoic acid?
The canonical SMILES for 6-[4-[4-(3-amino-6-iminoxanthen-9-yl)-2-(diethylamino)-N-ethyl-5-methoxyanilino]butanoylamino]-2-[bis(carboxymethyl)amino]hexanoic acid is [H]/N=c1\ccc2c(-c3cc(N(CC)CC)c(N(CC)CCCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)cc3OC)c3ccc(N)cc3oc-2c1.
What is the InChIKey of 6-[4-[4-(3-amino-6-iminoxanthen-9-yl)-2-(diethylamino)-N-ethyl-5-methoxyanilino]butanoylamino]-2-[bis(carboxymethyl)amino]hexanoic acid?
The InChIKey is NTSFBODPPIOYGC-UACWCTJZSA-N. The full InChI is InChI=1S/C40H52N6O9/c1-5-44(6-2)31-21-29(39-27-15-13-25(41)19-34(27)55-35-20-26(42)14-16-28(35)39)33(54-4)22-32(31)45(7-3)18-10-12-36(47)43-17-9-8-11-30(40(52)53)46(23-37(48)49)24-38(50)51/h13-16,19-22,30,41H,5-12,17-18,23-24,42H2,1-4H3,(H,43,47)(H,48,49)(H,50,51)(H,52,53)/b41-25+.
What are the key properties of 6-[4-[4-(3-amino-6-iminoxanthen-9-yl)-2-(diethylamino)-N-ethyl-5-methoxyanilino]butanoylamino]-2-[bis(carboxymethyl)amino]hexanoic acid?
6-[4-[4-(3-amino-6-iminoxanthen-9-yl)-2-(diethylamino)-N-ethyl-5-methoxyanilino]butanoylamino]-2-[bis(carboxymethyl)amino]hexanoic acid has a molecular weight of 760.89 g/mol, XLogP of 4.94, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(3-amino-6-iminoxanthen-9-yl)-2-(diethylamino)-N-ethyl-5-methoxyanilino]butanoylamino]-2-[bis(carboxymethyl)amino]hexanoic acid is sourced from PubChem (CID 72549238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).