2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidene-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropane-1-sulfonate

C63H87N10O17PS — CID 59523334

IUPAC2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidene-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropane-1-sulfonate
SMILESCCN(CC)c1ccc2c(c1)CC1=CC(=[N+](CC)CC)C=CC1=C2c1ccccc1C(=O)N1CCN(C(=O)CCCCC(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCCC(=O)NC(COP(=O)(O)O)C(=O)NCCCCC(=O)NCCOCCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C63H87N10O17PS/c1-5-69(6-2)46-23-25-48-44(40-46)39-45-41-47(70(7-3)8-4)24-26-49(45)60(48)50-17-9-10-18-51(50)63(82)72-34-32-71(33-35-72)57(77)22-12-11-20-56(76)68-53(43-92(86,87)88)62(81)66-30-16-14-21-55(75)67-52(42-90-91(83,84)85)61(80)65-29-15-13-19-54(74)64-31-37-89-38-36-73-58(78)27-28-59(73)79/h9-10,17-18,23-28,40-41,52-53H,5-8,11-16,19-22,29-39,42-43H2,1-4H3,(H7-,64,65,66,67,68,74,75,76,80,81,83,84,85,86,87,88)
InChIKeyGVBSSWTVHDEJAH-UHFFFAOYSA-N
MW1319.48 g/mol
LogP1.98
Rot. Bonds37

About 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidene-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropane-1-sulfonate

2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidene-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropane-1-sulfonate (PubChem CID 59523334) has the molecular formula C63H87N10O17PS and a molecular weight of 1319.48 g/mol. Its IUPAC name is 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidene-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropane-1-sulfonate.

Molecular Properties

Compound Name2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidene-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropane-1-sulfonate
PubChem CID59523334
Molecular FormulaC63H87N10O17PS
Molecular Weight1319.48 g/mol
Exact Mass1318.57
IUPAC Name2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidene-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropane-1-sulfonate
SMILESCCN(CC)c1ccc2c(c1)CC1=CC(=[N+](CC)CC)C=CC1=C2c1ccccc1C(=O)N1CCN(C(=O)CCCCC(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCCC(=O)NC(COP(=O)(O)O)C(=O)NCCCCC(=O)NCCOCCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C63H87N10O17PS/c1-5-69(6-2)46-23-25-48-44(40-46)39-45-41-47(70(7-3)8-4)24-26-49(45)60(48)50-17-9-10-18-51(50)63(82)72-34-32-71(33-35-72)57(77)22-12-11-20-56(76)68-53(43-92(86,87)88)62(81)66-30-16-14-21-55(75)67-52(42-90-91(83,84)85)61(80)65-29-15-13-19-54(74)64-31-37-89-38-36-73-58(78)27-28-59(73)79/h9-10,17-18,23-28,40-41,52-53H,5-8,11-16,19-22,29-39,42-43H2,1-4H3,(H7-,64,65,66,67,68,74,75,76,80,81,83,84,85,86,87,88)
InChIKeyGVBSSWTVHDEJAH-UHFFFAOYSA-N
XLogP1.98
TPSA362.94 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.48
LogP ≤ 51.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidene-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidene-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropane-1-sulfonate?
The IUPAC name of 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidene-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropane-1-sulfonate (CID 59523334) is 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidene-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropane-1-sulfonate.
What is the SMILES notation for 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidene-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropane-1-sulfonate?
The canonical SMILES for 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidene-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropane-1-sulfonate is CCN(CC)c1ccc2c(c1)CC1=CC(=[N+](CC)CC)C=CC1=C2c1ccccc1C(=O)N1CCN(C(=O)CCCCC(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCCC(=O)NC(COP(=O)(O)O)C(=O)NCCCCC(=O)NCCOCCN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidene-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropane-1-sulfonate?
The InChIKey is GVBSSWTVHDEJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H87N10O17PS/c1-5-69(6-2)46-23-25-48-44(40-46)39-45-41-47(70(7-3)8-4)24-26-49(45)60(48)50-17-9-10-18-51(50)63(82)72-34-32-71(33-35-72)57(77)22-12-11-20-56(76)68-53(43-92(86,87)88)62(81)66-30-16-14-21-55(75)67-52(42-90-91(83,84)85)61(80)65-29-15-13-19-54(74)64-31-37-89-38-36-73-58(78)27-28-59(73)79/h9-10,17-18,23-28,40-41,52-53H,5-8,11-16,19-22,29-39,42-43H2,1-4H3,(H7-,64,65,66,67,68,74,75,76,80,81,83,84,85,86,87,88).
What are the key properties of 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidene-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropane-1-sulfonate?
2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidene-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropane-1-sulfonate has a molecular weight of 1319.48 g/mol, XLogP of 1.98, 37 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidene-10H-anthracen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropane-1-sulfonate is sourced from PubChem (CID 59523334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).