CID 123952958

C33H51B5N8O8 — CID 123952958

IUPAC—
SMILES[B]C(=O)N1CCN2CCN(CCCOc3ccc(C(=O)O)cc3)CCN(B(C)O)CCN(CCN(C([B])=O)CC1)CCN(C([B])=O)CCN(C([B])=O)CC2
InChIInChI=1S/C33H51B5N8O8/c1-38(53)46-24-14-39(7-2-26-54-28-5-3-27(4-6-28)29(47)48)8-9-40-10-16-42(30(34)49)20-22-44(32(36)51)18-12-41(15-25-46)13-19-45(33(37)52)23-21-43(17-11-40)31(35)50/h3-6,53H,2,7-26H2,1H3,(H,47,48)
InChIKeyJKSBNQQQJNZRMR-UHFFFAOYSA-N
MW741.88 g/mol
LogP-1.14
Rot. Bonds7

About CID 123952958

CID 123952958 (PubChem CID 123952958) has the molecular formula C33H51B5N8O8 and a molecular weight of 741.88 g/mol.

Molecular Properties

Compound NameCID 123952958
PubChem CID123952958
Molecular FormulaC33H51B5N8O8
Molecular Weight741.88 g/mol
Exact Mass742.43
IUPAC Name—
SMILES[B]C(=O)N1CCN2CCN(CCCOc3ccc(C(=O)O)cc3)CCN(B(C)O)CCN(CCN(C([B])=O)CC1)CCN(C([B])=O)CCN(C([B])=O)CC2
InChIInChI=1S/C33H51B5N8O8/c1-38(53)46-24-14-39(7-2-26-54-28-5-3-27(4-6-28)29(47)48)8-9-40-10-16-42(30(34)49)20-22-44(32(36)51)18-12-41(15-25-46)13-19-45(33(37)52)23-21-43(17-11-40)31(35)50/h3-6,53H,2,7-26H2,1H3,(H,47,48)
InChIKeyJKSBNQQQJNZRMR-UHFFFAOYSA-N
XLogP-1.14
TPSA160.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.88
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 123630078
CID 123630078
4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid
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4-[3-(4-aminopiperidin-1-yl)propoxy]benzoic acid
CID 129300145
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-[3-[4-[1-[2-(2-methoxyethoxy)ethyl]indol-3-yl]piperazin-1-yl]propoxy]benzoic acid
CID 174440412
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815
ethyl 4-[3-(4-fluorophenoxy)propyl]piperazine-1-carboxylate
CID 10710086
[(2R)-1-[4-[3-(4-acetylphenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 70034589
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 43290386

Frequently Asked Questions

What is the IUPAC name of CID 123952958?
The IUPAC name of CID 123952958 (CID 123952958) is not available.
What is the SMILES notation for CID 123952958?
The canonical SMILES for CID 123952958 is [B]C(=O)N1CCN2CCN(CCCOc3ccc(C(=O)O)cc3)CCN(B(C)O)CCN(CCN(C([B])=O)CC1)CCN(C([B])=O)CCN(C([B])=O)CC2.
What is the InChIKey of CID 123952958?
The InChIKey is JKSBNQQQJNZRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51B5N8O8/c1-38(53)46-24-14-39(7-2-26-54-28-5-3-27(4-6-28)29(47)48)8-9-40-10-16-42(30(34)49)20-22-44(32(36)51)18-12-41(15-25-46)13-19-45(33(37)52)23-21-43(17-11-40)31(35)50/h3-6,53H,2,7-26H2,1H3,(H,47,48).
What are the key properties of CID 123952958?
CID 123952958 has a molecular weight of 741.88 g/mol, XLogP of -1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123952958 is sourced from PubChem (CID 123952958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).