CID 22835024

C108H104N8O16Zn — CID 22835024

IUPAC—
SMILESCCCCCC1c2cc3c4c5c2OCOc2c1cc1c6c2CNC(=O)COc2ccccc2-c2c7nc(c8c9ccc([n-]9)c(c9nc(c(c%10ccc2[n-]%10)-c2ccccc2OCC(=O)NC5)C=C9)-c2ccccc2OCC(=O)NCc2c(c(cc5c2OCOc2c(cc(c(c2CNC(=O)COc2ccccc2-8)OCO6)C1CCCCC)C5CCCCC)C3CCCCC)OCO4)C=C7.[Zn+2]
InChIInChI=1S/C108H106N8O16.Zn/c1-5-9-13-25-61-69-45-71-62(26-14-10-6-2)73-47-75-64(28-16-12-8-4)76-48-74-63(27-15-11-7-3)72-46-70(61)102-78-50-110-94(118)54-122-90-34-22-18-30-66(90)98-82-38-37-81(113-82)97-65-29-17-21-33-89(65)121-53-93(117)109-49-77(101(69)125-57-126-102)103(71)127-58-129-105(73)79-51-111-95(119)55-123-91-35-23-19-31-67(91)99(85-41-39-83(97)114-85)87-43-44-88(116-87)100(86-42-40-84(98)115-86)68-32-20-24-36-92(68)124-56-96(120)112-52-80(106(74)130-59-128-104(72)78)108(76)132-60-131-107(75)79;/h17-24,29-48,61-64H,5-16,25-28,49-60H2,1-4H3,(H6,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2/b97-81-,97-83-,98-82+,98-84-,99-85+,99-87-,100-86+,100-88+;
InChIKeyMOWTWIJJGNIWGI-HNDLKRMXSA-L
MW1835.45 g/mol
LogP20.38
Rot. Bonds16

About CID 22835024

CID 22835024 (PubChem CID 22835024) has the molecular formula C108H104N8O16Zn and a molecular weight of 1835.45 g/mol.

Molecular Properties

Compound NameCID 22835024
PubChem CID22835024
Molecular FormulaC108H104N8O16Zn
Molecular Weight1835.45 g/mol
Exact Mass1832.69
IUPAC Name—
SMILESCCCCCC1c2cc3c4c5c2OCOc2c1cc1c6c2CNC(=O)COc2ccccc2-c2c7nc(c8c9ccc([n-]9)c(c9nc(c(c%10ccc2[n-]%10)-c2ccccc2OCC(=O)NC5)C=C9)-c2ccccc2OCC(=O)NCc2c(c(cc5c2OCOc2c(cc(c(c2CNC(=O)COc2ccccc2-8)OCO6)C1CCCCC)C5CCCCC)C3CCCCC)OCO4)C=C7.[Zn+2]
InChIInChI=1S/C108H106N8O16.Zn/c1-5-9-13-25-61-69-45-71-62(26-14-10-6-2)73-47-75-64(28-16-12-8-4)76-48-74-63(27-15-11-7-3)72-46-70(61)102-78-50-110-94(118)54-122-90-34-22-18-30-66(90)98-82-38-37-81(113-82)97-65-29-17-21-33-89(65)121-53-93(117)109-49-77(101(69)125-57-126-102)103(71)127-58-129-105(73)79-51-111-95(119)55-123-91-35-23-19-31-67(91)99(85-41-39-83(97)114-85)87-43-44-88(116-87)100(86-42-40-84(98)115-86)68-32-20-24-36-92(68)124-56-96(120)112-52-80(106(74)130-59-128-104(72)78)108(76)132-60-131-107(75)79;/h17-24,29-48,61-64H,5-16,25-28,49-60H2,1-4H3,(H6,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2/b97-81-,97-83-,98-82+,98-84-,99-85+,99-87-,100-86+,100-88+;
InChIKeyMOWTWIJJGNIWGI-HNDLKRMXSA-L
XLogP20.38
TPSA281.14 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001835.45
LogP ≤ 520.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 22835024?
The IUPAC name of CID 22835024 (CID 22835024) is not available.
What is the SMILES notation for CID 22835024?
The canonical SMILES for CID 22835024 is CCCCCC1c2cc3c4c5c2OCOc2c1cc1c6c2CNC(=O)COc2ccccc2-c2c7nc(c8c9ccc([n-]9)c(c9nc(c(c%10ccc2[n-]%10)-c2ccccc2OCC(=O)NC5)C=C9)-c2ccccc2OCC(=O)NCc2c(c(cc5c2OCOc2c(cc(c(c2CNC(=O)COc2ccccc2-8)OCO6)C1CCCCC)C5CCCCC)C3CCCCC)OCO4)C=C7.[Zn+2].
What is the InChIKey of CID 22835024?
The InChIKey is MOWTWIJJGNIWGI-HNDLKRMXSA-L. The full InChI is InChI=1S/C108H106N8O16.Zn/c1-5-9-13-25-61-69-45-71-62(26-14-10-6-2)73-47-75-64(28-16-12-8-4)76-48-74-63(27-15-11-7-3)72-46-70(61)102-78-50-110-94(118)54-122-90-34-22-18-30-66(90)98-82-38-37-81(113-82)97-65-29-17-21-33-89(65)121-53-93(117)109-49-77(101(69)125-57-126-102)103(71)127-58-129-105(73)79-51-111-95(119)55-123-91-35-23-19-31-67(91)99(85-41-39-83(97)114-85)87-43-44-88(116-87)100(86-42-40-84(98)115-86)68-32-20-24-36-92(68)124-56-96(120)112-52-80(106(74)130-59-128-104(72)78)108(76)132-60-131-107(75)79;/h17-24,29-48,61-64H,5-16,25-28,49-60H2,1-4H3,(H6,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2/b97-81-,97-83-,98-82+,98-84-,99-85+,99-87-,100-86+,100-88+;.
What are the key properties of CID 22835024?
CID 22835024 has a molecular weight of 1835.45 g/mol, XLogP of 20.38, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22835024 is sourced from PubChem (CID 22835024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).