CID 11981064

C64H79Gd2MnN14Na2O22 — CID 11981064

IUPAC—
SMILESCC(=O)[O-].CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(CCC(=O)NNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])=C4C)c(C)c3CC.[Gd+3].[Gd+3].[Mn+3].[Na].[Na]
InChIInChI=1S/C62H84N14O20.C2H4O2.2Gd.Mn.2Na/c1-7-39-35(3)43-21-44-37(5)41(9-11-51(77)67-69-53(79)25-73(29-57(85)86)17-13-71(27-55(81)82)15-19-75(31-59(89)90)32-60(91)92)49(65-44)24-50-42(38(6)46(66-50)23-48-40(8-2)36(4)45(64-48)22-47(39)63-43)10-12-52(78)68-70-54(80)26-74(30-58(87)88)18-14-72(28-56(83)84)16-20-76(33-61(93)94)34-62(95)96;1-2(3)4;;;;;/h21-24,63-64H,7-20,25-34H2,1-6H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96);1H3,(H,3,4);;;;;/q;;3*+3;;/p-9/b43-21-,44-21-,45-22-,46-23-,47-22-,48-23-,49-24-,50-24-;;;;;;
InChIKeyWERRMEHGNDOHEI-SVJMKNQSSA-E
MW1811.83 g/mol
LogP-12.42
Rot. Bonds40

About CID 11981064

CID 11981064 (PubChem CID 11981064) has the molecular formula C64H79Gd2MnN14Na2O22 and a molecular weight of 1811.83 g/mol.

Molecular Properties

Compound NameCID 11981064
PubChem CID11981064
Molecular FormulaC64H79Gd2MnN14Na2O22
Molecular Weight1811.83 g/mol
Exact Mass1812.32
IUPAC Name—
SMILESCC(=O)[O-].CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(CCC(=O)NNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])=C4C)c(C)c3CC.[Gd+3].[Gd+3].[Mn+3].[Na].[Na]
InChIInChI=1S/C62H84N14O20.C2H4O2.2Gd.Mn.2Na/c1-7-39-35(3)43-21-44-37(5)41(9-11-51(77)67-69-53(79)25-73(29-57(85)86)17-13-71(27-55(81)82)15-19-75(31-59(89)90)32-60(91)92)49(65-44)24-50-42(38(6)46(66-50)23-48-40(8-2)36(4)45(64-48)22-47(39)63-43)10-12-52(78)68-70-54(80)26-74(30-58(87)88)18-14-72(28-56(83)84)16-20-76(33-61(93)94)34-62(95)96;1-2(3)4;;;;;/h21-24,63-64H,7-20,25-34H2,1-6H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96);1H3,(H,3,4);;;;;/q;;3*+3;;/p-9/b43-21-,44-21-,45-22-,46-23-,47-22-,48-23-,49-24-,50-24-;;;;;;
InChIKeyWERRMEHGNDOHEI-SVJMKNQSSA-E
XLogP-12.42
TPSA554.37 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds40
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001811.83
LogP ≤ 5-12.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(manganese(3+))
CID 173357328
3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate;manganese(2+)
CID 10054601
tetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride
CID 173203253
methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 11801640
3-[7,13,18-tris(2-carboxylatoethyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 20849015
tetrasodium;3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate
CID 155804851
methyl 3-[7,12-diethyl-3-(3-methoxy-3-oxopropyl)-8,13,17,18-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 164679333
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258
2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid
CID 10373406
methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 46222717
3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 11389186
18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid
CID 56842004

Frequently Asked Questions

What is the IUPAC name of CID 11981064?
The IUPAC name of CID 11981064 (CID 11981064) is not available.
What is the SMILES notation for CID 11981064?
The canonical SMILES for CID 11981064 is CC(=O)[O-].CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(CCC(=O)NNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])=C4C)c(C)c3CC.[Gd+3].[Gd+3].[Mn+3].[Na].[Na].
What is the InChIKey of CID 11981064?
The InChIKey is WERRMEHGNDOHEI-SVJMKNQSSA-E. The full InChI is InChI=1S/C62H84N14O20.C2H4O2.2Gd.Mn.2Na/c1-7-39-35(3)43-21-44-37(5)41(9-11-51(77)67-69-53(79)25-73(29-57(85)86)17-13-71(27-55(81)82)15-19-75(31-59(89)90)32-60(91)92)49(65-44)24-50-42(38(6)46(66-50)23-48-40(8-2)36(4)45(64-48)22-47(39)63-43)10-12-52(78)68-70-54(80)26-74(30-58(87)88)18-14-72(28-56(83)84)16-20-76(33-61(93)94)34-62(95)96;1-2(3)4;;;;;/h21-24,63-64H,7-20,25-34H2,1-6H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96);1H3,(H,3,4);;;;;/q;;3*+3;;/p-9/b43-21-,44-21-,45-22-,46-23-,47-22-,48-23-,49-24-,50-24-;;;;;;.
What are the key properties of CID 11981064?
CID 11981064 has a molecular weight of 1811.83 g/mol, XLogP of -12.42, 40 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11981064 is sourced from PubChem (CID 11981064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).