CID 175391429

C36H64N8Zn — CID 175391429

IUPAC—
SMILESC[C-](C)C.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[Zn+2]
InChIInChI=1S/C32H55N8.C4H9.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-4(2)3;/h9,17-40H,1-8,10-16H2;1-3H3;/q2*-1;+2
InChIKeyGLLWCVIREHIZIW-UHFFFAOYSA-N
MW674.35 g/mol
LogP4.04
Rot. Bonds

About CID 175391429

CID 175391429 (PubChem CID 175391429) has the molecular formula C36H64N8Zn and a molecular weight of 674.35 g/mol.

Molecular Properties

Compound NameCID 175391429
PubChem CID175391429
Molecular FormulaC36H64N8Zn
Molecular Weight674.35 g/mol
Exact Mass672.45
IUPAC Name—
SMILESC[C-](C)C.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[Zn+2]
InChIInChI=1S/C32H55N8.C4H9.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-4(2)3;/h9,17-40H,1-8,10-16H2;1-3H3;/q2*-1;+2
InChIKeyGLLWCVIREHIZIW-UHFFFAOYSA-N
XLogP4.04
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.35
LogP ≤ 54.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 173239497
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CID 175089961
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CID 174982205
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;ytterbium
CID 173214705
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;yttrium
CID 173092154
methylsulfinylmethane;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173441282
CID 175200030
CID 175200030

Frequently Asked Questions

What is the IUPAC name of CID 175391429?
The IUPAC name of CID 175391429 (CID 175391429) is not available.
What is the SMILES notation for CID 175391429?
The canonical SMILES for CID 175391429 is C[C-](C)C.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[Zn+2].
What is the InChIKey of CID 175391429?
The InChIKey is GLLWCVIREHIZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N8.C4H9.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-4(2)3;/h9,17-40H,1-8,10-16H2;1-3H3;/q2*-1;+2.
What are the key properties of CID 175391429?
CID 175391429 has a molecular weight of 674.35 g/mol, XLogP of 4.04, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175391429 is sourced from PubChem (CID 175391429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).