3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate

C54H70BrN6O11PS — CID 59523363

IUPAC3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate
SMILESCCOP(=O)(OCC)C(Br)c1ccc(CNC(=O)CCCCCNC(=O)C(CS(=O)(=O)[O-])NC(=O)C2CCCN2C(=O)c2ccccc2-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)cc1
InChIInChI=1S/C54H70BrN6O11PS/c1-7-59(8-2)39-27-29-43-47(33-39)72-48-34-40(60(9-3)10-4)28-30-44(48)50(43)41-19-15-16-20-42(41)54(65)61-32-18-21-46(61)53(64)58-45(36-74(67,68)69)52(63)56-31-17-13-14-22-49(62)57-35-37-23-25-38(26-24-37)51(55)73(66,70-11-5)71-12-6/h15-16,19-20,23-30,33-34,45-46,51H,7-14,17-18,21-22,31-32,35-36H2,1-6H3,(H3-,56,57,58,62,63,64,67,68,69)
InChIKeyVDVQNWCZCQJQSS-UHFFFAOYSA-N
MW1122.13 g/mol
LogP8.15
Rot. Bonds26

About 3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate

3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate (PubChem CID 59523363) has the molecular formula C54H70BrN6O11PS and a molecular weight of 1122.13 g/mol. Its IUPAC name is 3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate.

Molecular Properties

Compound Name3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate
PubChem CID59523363
Molecular FormulaC54H70BrN6O11PS
Molecular Weight1122.13 g/mol
Exact Mass1120.37
IUPAC Name3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate
SMILESCCOP(=O)(OCC)C(Br)c1ccc(CNC(=O)CCCCCNC(=O)C(CS(=O)(=O)[O-])NC(=O)C2CCCN2C(=O)c2ccccc2-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)cc1
InChIInChI=1S/C54H70BrN6O11PS/c1-7-59(8-2)39-27-29-43-47(33-39)72-48-34-40(60(9-3)10-4)28-30-44(48)50(43)41-19-15-16-20-42(41)54(65)61-32-18-21-46(61)53(64)58-45(36-74(67,68)69)52(63)56-31-17-13-14-22-49(62)57-35-37-23-25-38(26-24-37)51(55)73(66,70-11-5)71-12-6/h15-16,19-20,23-30,33-34,45-46,51H,7-14,17-18,21-22,31-32,35-36H2,1-6H3,(H3-,56,57,58,62,63,64,67,68,69)
InChIKeyVDVQNWCZCQJQSS-UHFFFAOYSA-N
XLogP8.15
TPSA219.73 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.13
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate with MolForge

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Related Compounds

10-[2-[[6-[4-(4-benzoylphenyl)butyl]-1-hydroxy-7-methoxy-3H-2,1-benzoxaborole-4-carbonyl]amino]ethylamino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3,10-dioxodecane-1-sulfonate
CID 159275431
[6-(diethylamino)-9-[2-[4-[6-oxo-6-[[(2R)-1-oxo-1-(5-oxohexylamino)-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 59523143
[9-[2-[4-[6-[[(2R)-1-[[5-[[5-[[(2S)-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-6-oxohexanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 59523222
[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 129024153
[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187
[6-(diethylamino)-9-[2-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118406141
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
[6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite
CID 157178336
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
[6-(diethylamino)-9-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 101251572

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate?
The IUPAC name of 3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate (CID 59523363) is 3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate.
What is the SMILES notation for 3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate?
The canonical SMILES for 3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate is CCOP(=O)(OCC)C(Br)c1ccc(CNC(=O)CCCCCNC(=O)C(CS(=O)(=O)[O-])NC(=O)C2CCCN2C(=O)c2ccccc2-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)cc1.
What is the InChIKey of 3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate?
The InChIKey is VDVQNWCZCQJQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70BrN6O11PS/c1-7-59(8-2)39-27-29-43-47(33-39)72-48-34-40(60(9-3)10-4)28-30-44(48)50(43)41-19-15-16-20-42(41)54(65)61-32-18-21-46(61)53(64)58-45(36-74(67,68)69)52(63)56-31-17-13-14-22-49(62)57-35-37-23-25-38(26-24-37)51(55)73(66,70-11-5)71-12-6/h15-16,19-20,23-30,33-34,45-46,51H,7-14,17-18,21-22,31-32,35-36H2,1-6H3,(H3-,56,57,58,62,63,64,67,68,69).
What are the key properties of 3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate?
3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate has a molecular weight of 1122.13 g/mol, XLogP of 8.15, 26 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[4-[bromo(diethoxyphosphoryl)methyl]phenyl]methylamino]-6-oxohexyl]amino]-2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxopropane-1-sulfonate is sourced from PubChem (CID 59523363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).