CID 123630078

C34H53B5N8O8 — CID 123630078

IUPAC—
SMILES[B]C(=O)N1CCN2CCN(CCCOc3ccc(C(=O)OC)cc3)CCN(B(C)O)CCN(CCN(C([B])=O)CC1)CCN(C([B])=O)CCN(C([B])=O)CC2
InChIInChI=1S/C34H53B5N8O8/c1-39(53)47-25-15-40(8-3-27-55-29-6-4-28(5-7-29)30(48)54-2)9-10-41-11-17-43(31(35)49)21-23-45(33(37)51)19-13-42(16-26-47)14-20-46(34(38)52)24-22-44(18-12-41)32(36)50/h4-7,53H,3,8-27H2,1-2H3
InChIKeyXAMMNNHEJTUIGR-UHFFFAOYSA-N
MW755.91 g/mol
LogP-1.05
Rot. Bonds7

About CID 123630078

CID 123630078 (PubChem CID 123630078) has the molecular formula C34H53B5N8O8 and a molecular weight of 755.91 g/mol.

Molecular Properties

Compound NameCID 123630078
PubChem CID123630078
Molecular FormulaC34H53B5N8O8
Molecular Weight755.91 g/mol
Exact Mass756.45
IUPAC Name—
SMILES[B]C(=O)N1CCN2CCN(CCCOc3ccc(C(=O)OC)cc3)CCN(B(C)O)CCN(CCN(C([B])=O)CC1)CCN(C([B])=O)CCN(C([B])=O)CC2
InChIInChI=1S/C34H53B5N8O8/c1-39(53)47-25-15-40(8-3-27-55-29-6-4-28(5-7-29)30(48)54-2)9-10-41-11-17-43(31(35)49)21-23-45(33(37)51)19-13-42(16-26-47)14-20-46(34(38)52)24-22-44(18-12-41)32(36)50/h4-7,53H,3,8-27H2,1-2H3
InChIKeyXAMMNNHEJTUIGR-UHFFFAOYSA-N
XLogP-1.05
TPSA149.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.91
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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CID 123952958
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methyl 4-[2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethoxy]benzoate
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ethyl 4-[3-(4-fluorophenoxy)propyl]piperazine-1-carboxylate
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[(2R)-1-[4-[3-(4-acetylphenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
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methyl 4-(4-propanoyloxybutoxy)benzoate
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methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate
CID 102033956
methyl 4-(4-oxopentoxy)benzoate
CID 67943009

Frequently Asked Questions

What is the IUPAC name of CID 123630078?
The IUPAC name of CID 123630078 (CID 123630078) is not available.
What is the SMILES notation for CID 123630078?
The canonical SMILES for CID 123630078 is [B]C(=O)N1CCN2CCN(CCCOc3ccc(C(=O)OC)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 123630078?
The InChIKey is XAMMNNHEJTUIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53B5N8O8/c1-39(53)47-25-15-40(8-3-27-55-29-6-4-28(5-7-29)30(48)54-2)9-10-41-11-17-43(31(35)49)21-23-45(33(37)51)19-13-42(16-26-47)14-20-46(34(38)52)24-22-44(18-12-41)32(36)50/h4-7,53H,3,8-27H2,1-2H3.
What are the key properties of CID 123630078?
CID 123630078 has a molecular weight of 755.91 g/mol, XLogP of -1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123630078 is sourced from PubChem (CID 123630078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).