CID 172988527

C66H108Ac3BN25NaO8 — CID 172988527

IUPAC—
SMILESCC(C=O)CCCN/C(N)=N/[N+](=O)[O-].CCN.CCNC[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-].NCCc1ccccn1.NCCc1cccnc1.NCCc1ccncc1.NCc1ccccn1.NCc1cccnc1.NCc1ccncc1.OO.[Ac].[Ac].[Ac].[B].[Na+].[OH-].c1ccncc1.c1ccncc1
InChIInChI=1S/C8H20N6O2.C7H14N4O3.3C7H10N2.3C6H8N2.2C5H5N.C2H7N.3Ac.B.Na.H2O2.H2O/c1-2-11-6-7(9)4-3-5-12-8(10)13-14(15)16;1-6(5-12)3-2-4-9-7(8)10-11(13)14;8-4-1-7-2-5-9-6-3-7;8-4-3-7-2-1-5-9-6-7;8-5-4-7-3-1-2-6-9-7;7-5-6-1-3-8-4-2-6;7-4-6-2-1-3-8-5-6;7-5-6-3-1-2-4-8-6;2*1-2-4-6-5-3-1;1-2-3;;;;;;1-2;/h7,11H,2-6,9H2,1H3,(H3,10,12,13);5-6H,2-4H2,1H3,(H3,8,9,10);2-3,5-6H,1,4,8H2;1-2,5-6H,3-4,8H2;1-3,6H,4-5,8H2;1-4H,5,7H2;1-3,5H,4,7H2;1-4H,5,7H2;2*1-5H;2-3H2,1H3;;;;;;1-2H;1H2/q;;;;;;;;;;;;;;;+1;;/p-1/t7-;;;;;;;;;;;;;;;;;/m0................./s1
InChIKeyKEUOPTDUMWVMHV-QRJCUBQHSA-M
MW2094.56 g/mol
LogP0.46
Rot. Bonds23

About CID 172988527

CID 172988527 (PubChem CID 172988527) has the molecular formula C66H108Ac3BN25NaO8 and a molecular weight of 2094.56 g/mol.

Molecular Properties

Compound NameCID 172988527
PubChem CID172988527
Molecular FormulaC66H108Ac3BN25NaO8
Molecular Weight2094.56 g/mol
Exact Mass2093.96
IUPAC Name—
SMILESCC(C=O)CCCN/C(N)=N/[N+](=O)[O-].CCN.CCNC[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-].NCCc1ccccn1.NCCc1cccnc1.NCCc1ccncc1.NCc1ccccn1.NCc1cccnc1.NCc1ccncc1.OO.[Ac].[Ac].[Ac].[B].[Na+].[OH-].c1ccncc1.c1ccncc1
InChIInChI=1S/C8H20N6O2.C7H14N4O3.3C7H10N2.3C6H8N2.2C5H5N.C2H7N.3Ac.B.Na.H2O2.H2O/c1-2-11-6-7(9)4-3-5-12-8(10)13-14(15)16;1-6(5-12)3-2-4-9-7(8)10-11(13)14;8-4-1-7-2-5-9-6-3-7;8-4-3-7-2-1-5-9-6-7;8-5-4-7-3-1-2-6-9-7;7-5-6-1-3-8-4-2-6;7-4-6-2-1-3-8-5-6;7-5-6-3-1-2-4-8-6;2*1-2-4-6-5-3-1;1-2-3;;;;;;1-2;/h7,11H,2-6,9H2,1H3,(H3,10,12,13);5-6H,2-4H2,1H3,(H3,8,9,10);2-3,5-6H,1,4,8H2;1-2,5-6H,3-4,8H2;1-3,6H,4-5,8H2;1-4H,5,7H2;1-3,5H,4,7H2;1-4H,5,7H2;2*1-5H;2-3H2,1H3;;;;;;1-2H;1H2/q;;;;;;;;;;;;;;;+1;;/p-1/t7-;;;;;;;;;;;;;;;;;/m0................./s1
InChIKeyKEUOPTDUMWVMHV-QRJCUBQHSA-M
XLogP0.46
TPSA597.94 Ų
H-Bond Donors15
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002094.56
LogP ≤ 50.46
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135996673
2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide
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(E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine
CID 15452246
2-hexyl-1-(2-pyridin-2-ylethyl)guanidine
CID 111023818
N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
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2-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)guanidine
CID 62363089
(2R)-2-amino-2-phenyl-N-(2-pyridin-3-ylethyl)acetamide
CID 61177946
2-octyl-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024681

Frequently Asked Questions

What is the IUPAC name of CID 172988527?
The IUPAC name of CID 172988527 (CID 172988527) is not available.
What is the SMILES notation for CID 172988527?
The canonical SMILES for CID 172988527 is CC(C=O)CCCN/C(N)=N/[N+](=O)[O-].CCN.CCNC[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-].NCCc1ccccn1.NCCc1cccnc1.NCCc1ccncc1.NCc1ccccn1.NCc1cccnc1.NCc1ccncc1.OO.[Ac].[Ac].[Ac].[B].[Na+].[OH-].c1ccncc1.c1ccncc1.
What is the InChIKey of CID 172988527?
The InChIKey is KEUOPTDUMWVMHV-QRJCUBQHSA-M. The full InChI is InChI=1S/C8H20N6O2.C7H14N4O3.3C7H10N2.3C6H8N2.2C5H5N.C2H7N.3Ac.B.Na.H2O2.H2O/c1-2-11-6-7(9)4-3-5-12-8(10)13-14(15)16;1-6(5-12)3-2-4-9-7(8)10-11(13)14;8-4-1-7-2-5-9-6-3-7;8-4-3-7-2-1-5-9-6-7;8-5-4-7-3-1-2-6-9-7;7-5-6-1-3-8-4-2-6;7-4-6-2-1-3-8-5-6;7-5-6-3-1-2-4-8-6;2*1-2-4-6-5-3-1;1-2-3;;;;;;1-2;/h7,11H,2-6,9H2,1H3,(H3,10,12,13);5-6H,2-4H2,1H3,(H3,8,9,10);2-3,5-6H,1,4,8H2;1-2,5-6H,3-4,8H2;1-3,6H,4-5,8H2;1-4H,5,7H2;1-3,5H,4,7H2;1-4H,5,7H2;2*1-5H;2-3H2,1H3;;;;;;1-2H;1H2/q;;;;;;;;;;;;;;;+1;;/p-1/t7-;;;;;;;;;;;;;;;;;/m0................./s1.
What are the key properties of CID 172988527?
CID 172988527 has a molecular weight of 2094.56 g/mol, XLogP of 0.46, 23 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172988527 is sourced from PubChem (CID 172988527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).