CID 91345090

C32H40BN2O8 — CID 91345090

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc(OCCNC(=O)OCc2ccccc2)c1OCCNC(=O)OCc1ccccc1
InChIInChI=1S/C32H40BN2O8/c1-31(2,38)32(3,4)43-33-26-16-11-17-27(39-20-18-34-29(36)41-22-24-12-7-5-8-13-24)28(26)40-21-19-35-30(37)42-23-25-14-9-6-10-15-25/h5-17,38H,18-23H2,1-4H3,(H,34,36)(H,35,37)
InChIKeyCIEHDCSTXZXUKA-UHFFFAOYSA-N
MW591.49 g/mol
LogP4.11
Rot. Bonds16

About CID 91345090

CID 91345090 (PubChem CID 91345090) has the molecular formula C32H40BN2O8 and a molecular weight of 591.49 g/mol.

Molecular Properties

Compound NameCID 91345090
PubChem CID91345090
Molecular FormulaC32H40BN2O8
Molecular Weight591.49 g/mol
Exact Mass591.29
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc(OCCNC(=O)OCc2ccccc2)c1OCCNC(=O)OCc1ccccc1
InChIInChI=1S/C32H40BN2O8/c1-31(2,38)32(3,4)43-33-26-16-11-17-27(39-20-18-34-29(36)41-22-24-12-7-5-8-13-24)28(26)40-21-19-35-30(37)42-23-25-14-9-6-10-15-25/h5-17,38H,18-23H2,1-4H3,(H,34,36)(H,35,37)
InChIKeyCIEHDCSTXZXUKA-UHFFFAOYSA-N
XLogP4.11
TPSA124.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.49
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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benzyl N-(2,2-dimethylpropyl)carbamate
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benzyl N-[2-(methylamino)ethyl]carbamate
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benzyl N-[2-(2-hydroxyethylamino)oxyethyl]carbamate
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benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
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benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
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benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of CID 91345090?
The IUPAC name of CID 91345090 (CID 91345090) is not available.
What is the SMILES notation for CID 91345090?
The canonical SMILES for CID 91345090 is CC(C)(O)C(C)(C)O[B]c1cccc(OCCNC(=O)OCc2ccccc2)c1OCCNC(=O)OCc1ccccc1.
What is the InChIKey of CID 91345090?
The InChIKey is CIEHDCSTXZXUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BN2O8/c1-31(2,38)32(3,4)43-33-26-16-11-17-27(39-20-18-34-29(36)41-22-24-12-7-5-8-13-24)28(26)40-21-19-35-30(37)42-23-25-14-9-6-10-15-25/h5-17,38H,18-23H2,1-4H3,(H,34,36)(H,35,37).
What are the key properties of CID 91345090?
CID 91345090 has a molecular weight of 591.49 g/mol, XLogP of 4.11, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91345090 is sourced from PubChem (CID 91345090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).