CID 58342249

C88H90B6N9O16+6 — CID 58342249

IUPAC—
SMILESC=C(C)C(=O)NCCCCC(=O)C(CCCCNC(=O)c1cc(-c2cc(-c3ccc[n+](Cc4ccccc4B(O)O)c3)c[n+](Cc3ccccc3O[B]O)c2)c[n+](Cc2ccccc2B(O)O)c1)NC(=O)c1cc(-c2cc(-c3ccc[n+](Cc4ccccc4O[B]O)c3)c[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2O[B]O)c1
InChIInChI=1S/C88H87B6N9O16/c1-61(2)86(105)95-37-18-16-33-82(104)81(97-88(107)77-44-75(58-103(60-77)52-69-26-8-14-36-85(69)119-91-110)72-41-70(53-100(55-72)48-65-22-4-10-30-79(65)93(113)114)63-28-20-40-99(46-63)50-67-24-6-12-34-83(67)117-89-108)32-15-17-38-96-87(106)76-43-74(57-101(59-76)49-66-23-5-11-31-80(66)94(115)116)73-42-71(54-102(56-73)51-68-25-7-13-35-84(68)118-90-109)62-27-19-39-98(45-62)47-64-21-3-9-29-78(64)92(111)112/h3-14,19-31,34-36,39-46,53-60,81,108-116H,1,15-18,32-33,37-38,47-52H2,2H3/q+3/p+3
InChIKeyFTUUJUARKABOBS-UHFFFAOYSA-Q
MW1594.61 g/mol
LogP2.26
Rot. Bonds40

About CID 58342249

CID 58342249 (PubChem CID 58342249) has the molecular formula C88H90B6N9O16+6 and a molecular weight of 1594.61 g/mol.

Molecular Properties

Compound NameCID 58342249
PubChem CID58342249
Molecular FormulaC88H90B6N9O16+6
Molecular Weight1594.61 g/mol
Exact Mass1594.70
IUPAC Name—
SMILESC=C(C)C(=O)NCCCCC(=O)C(CCCCNC(=O)c1cc(-c2cc(-c3ccc[n+](Cc4ccccc4B(O)O)c3)c[n+](Cc3ccccc3O[B]O)c2)c[n+](Cc2ccccc2B(O)O)c1)NC(=O)c1cc(-c2cc(-c3ccc[n+](Cc4ccccc4O[B]O)c3)c[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2O[B]O)c1
InChIInChI=1S/C88H87B6N9O16/c1-61(2)86(105)95-37-18-16-33-82(104)81(97-88(107)77-44-75(58-103(60-77)52-69-26-8-14-36-85(69)119-91-110)72-41-70(53-100(55-72)48-65-22-4-10-30-79(65)93(113)114)63-28-20-40-99(46-63)50-67-24-6-12-34-83(67)117-89-108)32-15-17-38-96-87(106)76-43-74(57-101(59-76)49-66-23-5-11-31-80(66)94(115)116)73-42-71(54-102(56-73)51-68-25-7-13-35-84(68)118-90-109)62-27-19-39-98(45-62)47-64-21-3-9-29-78(64)92(111)112/h3-14,19-31,34-36,39-46,53-60,81,108-116H,1,15-18,32-33,37-38,47-52H2,2H3/q+3/p+3
InChIKeyFTUUJUARKABOBS-UHFFFAOYSA-Q
XLogP2.26
TPSA337.41 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001594.61
LogP ≤ 52.26
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[3-[1-[(2-Boronophenyl)methyl]-5-[[3-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
CID 25224875
[2-[[3-[[1-[[6-[2,6-Bis[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]hexanoylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]amino]-6-[[1-[(2-boronophenyl)methyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-3-carbonyl]amino]-1-oxohexan-2-yl]carbamoyl]-5-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
CID 57624315
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CID 57738784
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CID 58038882
CID 58038900
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CID 58250200
CID 58250200
CID 58342246
CID 58342246
CID 58342252
CID 58342252
CID 58342253
CID 58342253

Frequently Asked Questions

What is the IUPAC name of CID 58342249?
The IUPAC name of CID 58342249 (CID 58342249) is not available.
What is the SMILES notation for CID 58342249?
The canonical SMILES for CID 58342249 is C=C(C)C(=O)NCCCCC(=O)C(CCCCNC(=O)c1cc(-c2cc(-c3ccc[n+](Cc4ccccc4B(O)O)c3)c[n+](Cc3ccccc3O[B]O)c2)c[n+](Cc2ccccc2B(O)O)c1)NC(=O)c1cc(-c2cc(-c3ccc[n+](Cc4ccccc4O[B]O)c3)c[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2O[B]O)c1.
What is the InChIKey of CID 58342249?
The InChIKey is FTUUJUARKABOBS-UHFFFAOYSA-Q. The full InChI is InChI=1S/C88H87B6N9O16/c1-61(2)86(105)95-37-18-16-33-82(104)81(97-88(107)77-44-75(58-103(60-77)52-69-26-8-14-36-85(69)119-91-110)72-41-70(53-100(55-72)48-65-22-4-10-30-79(65)93(113)114)63-28-20-40-99(46-63)50-67-24-6-12-34-83(67)117-89-108)32-15-17-38-96-87(106)76-43-74(57-101(59-76)49-66-23-5-11-31-80(66)94(115)116)73-42-71(54-102(56-73)51-68-25-7-13-35-84(68)118-90-109)62-27-19-39-98(45-62)47-64-21-3-9-29-78(64)92(111)112/h3-14,19-31,34-36,39-46,53-60,81,108-116H,1,15-18,32-33,37-38,47-52H2,2H3/q+3/p+3.
What are the key properties of CID 58342249?
CID 58342249 has a molecular weight of 1594.61 g/mol, XLogP of 2.26, 40 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58342249 is sourced from PubChem (CID 58342249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).