3-[2-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]ethylamino]-3-oxo-2-[[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonic acid

C49H51N6O14S+ — CID 74401496

IUPAC3-[2-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]ethylamino]-3-oxo-2-[[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonic acid
SMILESCOc1cc(C(C)OC(=O)Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OCCNC(=O)C(CS(=O)(=O)O)NC1=C(C=C2N(C)c3ccccc3C2(C)C)C(=O)C1=CC1=[N+](C)c2ccccc2C1(C)C
InChIInChI=1S/C49H50N6O14S/c1-28(68-47(58)69-30-19-17-29(18-20-30)54(59)60)31-23-40(66-8)41(26-39(31)55(61)62)67-22-21-50-46(57)36(27-70(63,64)65)51-44-32(24-42-48(2,3)34-13-9-11-15-37(34)52(42)6)45(56)33(44)25-43-49(4,5)35-14-10-12-16-38(35)53(43)7/h9-20,23-26,28,36H,21-22,27H2,1-8H3,(H2-,50,51,56,57,63,64,65)/p+1
InChIKeyPUVRDAOTLZACKL-UHFFFAOYSA-O
MW980.04 g/mol
LogP6.91
Rot. Bonds17

About 3-[2-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]ethylamino]-3-oxo-2-[[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonic acid

3-[2-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]ethylamino]-3-oxo-2-[[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonic acid (PubChem CID 74401496) has the molecular formula C49H51N6O14S+ and a molecular weight of 980.04 g/mol. Its IUPAC name is 3-[2-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]ethylamino]-3-oxo-2-[[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]ethylamino]-3-oxo-2-[[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonic acid
PubChem CID74401496
Molecular FormulaC49H51N6O14S+
Molecular Weight980.04 g/mol
Exact Mass979.32
IUPAC Name3-[2-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]ethylamino]-3-oxo-2-[[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonic acid
SMILESCOc1cc(C(C)OC(=O)Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OCCNC(=O)C(CS(=O)(=O)O)NC1=C(C=C2N(C)c3ccccc3C2(C)C)C(=O)C1=CC1=[N+](C)c2ccccc2C1(C)C
InChIInChI=1S/C49H50N6O14S/c1-28(68-47(58)69-30-19-17-29(18-20-30)54(59)60)31-23-40(66-8)41(26-39(31)55(61)62)67-22-21-50-46(57)36(27-70(63,64)65)51-44-32(24-42-48(2,3)34-13-9-11-15-37(34)52(42)6)45(56)33(44)25-43-49(4,5)35-14-10-12-16-38(35)53(43)7/h9-20,23-26,28,36H,21-22,27H2,1-8H3,(H2-,50,51,56,57,63,64,65)/p+1
InChIKeyPUVRDAOTLZACKL-UHFFFAOYSA-O
XLogP6.91
TPSA259.09 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.04
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]ethylamino]-3-oxo-2-[[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]ethylamino]-3-oxo-2-[[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonic acid (CID 74401496) is 3-[2-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]ethylamino]-3-oxo-2-[[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]ethylamino]-3-oxo-2-[[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]ethylamino]-3-oxo-2-[[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonic acid is COc1cc(C(C)OC(=O)Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OCCNC(=O)C(CS(=O)(=O)O)NC1=C(C=C2N(C)c3ccccc3C2(C)C)C(=O)C1=CC1=[N+](C)c2ccccc2C1(C)C.
What is the InChIKey of 3-[2-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]ethylamino]-3-oxo-2-[[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonic acid?
The InChIKey is PUVRDAOTLZACKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H50N6O14S/c1-28(68-47(58)69-30-19-17-29(18-20-30)54(59)60)31-23-40(66-8)41(26-39(31)55(61)62)67-22-21-50-46(57)36(27-70(63,64)65)51-44-32(24-42-48(2,3)34-13-9-11-15-37(34)52(42)6)45(56)33(44)25-43-49(4,5)35-14-10-12-16-38(35)53(43)7/h9-20,23-26,28,36H,21-22,27H2,1-8H3,(H2-,50,51,56,57,63,64,65)/p+1.
What are the key properties of 3-[2-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]ethylamino]-3-oxo-2-[[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonic acid?
3-[2-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]ethylamino]-3-oxo-2-[[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonic acid has a molecular weight of 980.04 g/mol, XLogP of 6.91, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]ethylamino]-3-oxo-2-[[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 74401496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).