CID 163658030

C19H23BN9+ — CID 163658030

IUPAC—
SMILES[B]c1cn2c(-c3nccc(N4CC(C)NC(C(C=[NH2+])=CN)C4C)n3)cnc2cn1
InChIInChI=1S/C19H22BN9/c1-11-9-28(12(2)18(26-11)13(5-21)6-22)16-3-4-23-19(27-16)14-7-25-17-8-24-15(20)10-29(14)17/h3-8,10-12,18,21,26H,9,22H2,1-2H3/p+1
InChIKeySFVOETAPZKQMPC-UHFFFAOYSA-O
MW388.27 g/mol
LogP-1.79
Rot. Bonds4

About CID 163658030

CID 163658030 (PubChem CID 163658030) has the molecular formula C19H23BN9+ and a molecular weight of 388.27 g/mol.

Molecular Properties

Compound NameCID 163658030
PubChem CID163658030
Molecular FormulaC19H23BN9+
Molecular Weight388.27 g/mol
Exact Mass388.22
IUPAC Name—
SMILES[B]c1cn2c(-c3nccc(N4CC(C)NC(C(C=[NH2+])=CN)C4C)n3)cnc2cn1
InChIInChI=1S/C19H22BN9/c1-11-9-28(12(2)18(26-11)13(5-21)6-22)16-3-4-23-19(27-16)14-7-25-17-8-24-15(20)10-29(14)17/h3-8,10-12,18,21,26H,9,22H2,1-2H3/p+1
InChIKeySFVOETAPZKQMPC-UHFFFAOYSA-O
XLogP-1.79
TPSA122.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163658030?
The IUPAC name of CID 163658030 (CID 163658030) is not available.
What is the SMILES notation for CID 163658030?
The canonical SMILES for CID 163658030 is [B]c1cn2c(-c3nccc(N4CC(C)NC(C(C=[NH2+])=CN)C4C)n3)cnc2cn1.
What is the InChIKey of CID 163658030?
The InChIKey is SFVOETAPZKQMPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22BN9/c1-11-9-28(12(2)18(26-11)13(5-21)6-22)16-3-4-23-19(27-16)14-7-25-17-8-24-15(20)10-29(14)17/h3-8,10-12,18,21,26H,9,22H2,1-2H3/p+1.
What are the key properties of CID 163658030?
CID 163658030 has a molecular weight of 388.27 g/mol, XLogP of -1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163658030 is sourced from PubChem (CID 163658030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).