CID 176660867

C32H57N3O4Se2 — CID 176660867

IUPAC—
SMILESCC/C=C\CCCC.CC/C=C\CCCC.O=C(CCN(CCCn1ccnc1)CCC(=O)OCC[Se])OCC[Se]
InChIInChI=1S/C16H25N3O4Se2.2C8H16/c20-15(22-10-12-24)2-7-18(8-3-16(21)23-11-13-25)5-1-6-19-9-4-17-14-19;2*1-3-5-7-8-6-4-2/h4,9,14H,1-3,5-8,10-13H2;2*5,7H,3-4,6,8H2,1-2H3/b;2*7-5-
InChIKeyDHCGTYMWNWLPBJ-WXGYKLDASA-N
MW705.75 g/mol
LogP6.90
Rot. Bonds22

About CID 176660867

CID 176660867 (PubChem CID 176660867) has the molecular formula C32H57N3O4Se2 and a molecular weight of 705.75 g/mol.

Molecular Properties

Compound NameCID 176660867
PubChem CID176660867
Molecular FormulaC32H57N3O4Se2
Molecular Weight705.75 g/mol
Exact Mass707.27
IUPAC Name—
SMILESCC/C=C\CCCC.CC/C=C\CCCC.O=C(CCN(CCCn1ccnc1)CCC(=O)OCC[Se])OCC[Se]
InChIInChI=1S/C16H25N3O4Se2.2C8H16/c20-15(22-10-12-24)2-7-18(8-3-16(21)23-11-13-25)5-1-6-19-9-4-17-14-19;2*1-3-5-7-8-6-4-2/h4,9,14H,1-3,5-8,10-13H2;2*5,7H,3-4,6,8H2,1-2H3/b;2*7-5-
InChIKeyDHCGTYMWNWLPBJ-WXGYKLDASA-N
XLogP6.90
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.75
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate
CID 176660853
ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate
CID 178033511
3-[3-imidazol-1-ylpropyl(pentyl)amino]propanoic acid
CID 82328294
6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate
CID 165381343
methyl 3-[3-imidazol-1-ylpropyl(2-methoxyethyl)amino]propanoate
CID 113330780
7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 167712122
7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
CID 169079667
3-[3-[3-imidazol-1-ylpropyl(methyl)amino]propanoyloxy]butyl butanoate
CID 23596950
3-[3-imidazol-1-ylpropyl(propyl)amino]propanal
CID 166864860
nonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]oxyoctyl]amino]octanoate
CID 170739594
propyl 3-[3-[3-[bis[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propanoate
CID 174252420
6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate
CID 165381299

Frequently Asked Questions

What is the IUPAC name of CID 176660867?
The IUPAC name of CID 176660867 (CID 176660867) is not available.
What is the SMILES notation for CID 176660867?
The canonical SMILES for CID 176660867 is CC/C=C\CCCC.CC/C=C\CCCC.O=C(CCN(CCCn1ccnc1)CCC(=O)OCC[Se])OCC[Se].
What is the InChIKey of CID 176660867?
The InChIKey is DHCGTYMWNWLPBJ-WXGYKLDASA-N. The full InChI is InChI=1S/C16H25N3O4Se2.2C8H16/c20-15(22-10-12-24)2-7-18(8-3-16(21)23-11-13-25)5-1-6-19-9-4-17-14-19;2*1-3-5-7-8-6-4-2/h4,9,14H,1-3,5-8,10-13H2;2*5,7H,3-4,6,8H2,1-2H3/b;2*7-5-.
What are the key properties of CID 176660867?
CID 176660867 has a molecular weight of 705.75 g/mol, XLogP of 6.90, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176660867 is sourced from PubChem (CID 176660867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).