tert-butyl 3-[2-[2-[2-[[4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate

C43H58N5O7+ — CID 90373938

IUPACtert-butyl 3-[2-[2-[2-[[4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
SMILESCN1CCN(c2ccc3c(-c4ccc(C(=O)NCCOCCOCCOCCC(=O)OC(C)(C)C)cc4)c4ccc(=[N+]5CCN(C)CC5)cc-4oc3c2)CC1
InChIInChI=1S/C43H57N5O7/c1-43(2,3)55-40(49)14-24-51-26-28-53-29-27-52-25-15-44-42(50)33-8-6-32(7-9-33)41-36-12-10-34(47-20-16-45(4)17-21-47)30-38(36)54-39-31-35(11-13-37(39)41)48-22-18-46(5)19-23-48/h6-13,30-31H,14-29H2,1-5H3/p+1
InChIKeyNMEQJNRFEWODPB-UHFFFAOYSA-O
MW756.96 g/mol
LogP4.19
Rot. Bonds15

About tert-butyl 3-[2-[2-[2-[[4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[[4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 90373938) has the molecular formula C43H58N5O7+ and a molecular weight of 756.96 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[[4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[2-[[4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID90373938
Molecular FormulaC43H58N5O7+
Molecular Weight756.96 g/mol
Exact Mass756.43
IUPAC Nametert-butyl 3-[2-[2-[2-[[4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
SMILESCN1CCN(c2ccc3c(-c4ccc(C(=O)NCCOCCOCCOCCC(=O)OC(C)(C)C)cc4)c4ccc(=[N+]5CCN(C)CC5)cc-4oc3c2)CC1
InChIInChI=1S/C43H57N5O7/c1-43(2,3)55-40(49)14-24-51-26-28-53-29-27-52-25-15-44-42(50)33-8-6-32(7-9-33)41-36-12-10-34(47-20-16-45(4)17-21-47)30-38(36)54-39-31-35(11-13-37(39)41)48-22-18-46(5)19-23-48/h6-13,30-31H,14-29H2,1-5H3/p+1
InChIKeyNMEQJNRFEWODPB-UHFFFAOYSA-O
XLogP4.19
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.96
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate
CID 172827740
tert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate
CID 25139927
tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate
CID 57103307
1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one
CID 91276684
5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 86291510
2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid
CID 175633934
tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate
CID 69161819
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
CID 140772598
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide
CID 159243525
tert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 172604144
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate
CID 162450217
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2,6-bis(2-methylsulfanylpyrimidin-5-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171647553

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[[4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[2-[[4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate (CID 90373938) is tert-butyl 3-[2-[2-[2-[[4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[2-[[4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[2-[[4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate is CN1CCN(c2ccc3c(-c4ccc(C(=O)NCCOCCOCCOCCC(=O)OC(C)(C)C)cc4)c4ccc(=[N+]5CCN(C)CC5)cc-4oc3c2)CC1.
What is the InChIKey of tert-butyl 3-[2-[2-[2-[[4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is NMEQJNRFEWODPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H57N5O7/c1-43(2,3)55-40(49)14-24-51-26-28-53-29-27-52-25-15-44-42(50)33-8-6-32(7-9-33)41-36-12-10-34(47-20-16-45(4)17-21-47)30-38(36)54-39-31-35(11-13-37(39)41)48-22-18-46(5)19-23-48/h6-13,30-31H,14-29H2,1-5H3/p+1.
What are the key properties of tert-butyl 3-[2-[2-[2-[[4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[2-[[4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 756.96 g/mol, XLogP of 4.19, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[2-[[4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 90373938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).