CID 90395432

C18H28BN2O5+ — CID 90395432

IUPAC—
SMILES[B][C@H]1CC(OC(=O)CCC(=O)CCCCn2cc[n+](C)c2C)[C@@H](CO)O1
InChIInChI=1S/C18H28BN2O5/c1-13-20(2)9-10-21(13)8-4-3-5-14(23)6-7-18(24)26-15-11-17(19)25-16(15)12-22/h9-10,15-17,22H,3-8,11-12H2,1-2H3/q+1/t15?,16-,17-/m1/s1
InChIKeyGRHDWIWBMAQBPT-YJEKIOLLSA-N
MW363.24 g/mol
LogP0.33
Rot. Bonds10

About CID 90395432

CID 90395432 (PubChem CID 90395432) has the molecular formula C18H28BN2O5+ and a molecular weight of 363.24 g/mol.

Molecular Properties

Compound NameCID 90395432
PubChem CID90395432
Molecular FormulaC18H28BN2O5+
Molecular Weight363.24 g/mol
Exact Mass363.21
IUPAC Name—
SMILES[B][C@H]1CC(OC(=O)CCC(=O)CCCCn2cc[n+](C)c2C)[C@@H](CO)O1
InChIInChI=1S/C18H28BN2O5/c1-13-20(2)9-10-21(13)8-4-3-5-14(23)6-7-18(24)26-15-11-17(19)25-16(15)12-22/h9-10,15-17,22H,3-8,11-12H2,1-2H3/q+1/t15?,16-,17-/m1/s1
InChIKeyGRHDWIWBMAQBPT-YJEKIOLLSA-N
XLogP0.33
TPSA81.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90395432?
The IUPAC name of CID 90395432 (CID 90395432) is not available.
What is the SMILES notation for CID 90395432?
The canonical SMILES for CID 90395432 is [B][C@H]1CC(OC(=O)CCC(=O)CCCCn2cc[n+](C)c2C)[C@@H](CO)O1.
What is the InChIKey of CID 90395432?
The InChIKey is GRHDWIWBMAQBPT-YJEKIOLLSA-N. The full InChI is InChI=1S/C18H28BN2O5/c1-13-20(2)9-10-21(13)8-4-3-5-14(23)6-7-18(24)26-15-11-17(19)25-16(15)12-22/h9-10,15-17,22H,3-8,11-12H2,1-2H3/q+1/t15?,16-,17-/m1/s1.
What are the key properties of CID 90395432?
CID 90395432 has a molecular weight of 363.24 g/mol, XLogP of 0.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90395432 is sourced from PubChem (CID 90395432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).