CID 163602359

C29H37N3O7Si — CID 163602359

IUPAC—
SMILESC[Si]C(C)(C)CCOCC1ON(Cc2cccc(-c3ccc(C(=O)N(C)C)cc3[N+](=O)[O-])c2)[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIInChI=1S/C29H37N3O7Si/c1-18-25-24(17-37-13-12-29(2,3)40-6)39-31(26(25)28(34)38-18)16-19-8-7-9-20(14-19)22-11-10-21(27(33)30(4)5)15-23(22)32(35)36/h7-11,14-15,18,24-26H,12-13,16-17H2,1-6H3/t18-,24?,25+,26-/m0/s1
InChIKeyRUJADEGBSSIIMV-IYVXDESRSA-N
MW567.72 g/mol
LogP4.37
Rot. Bonds11

About CID 163602359

CID 163602359 (PubChem CID 163602359) has the molecular formula C29H37N3O7Si and a molecular weight of 567.72 g/mol.

Molecular Properties

Compound NameCID 163602359
PubChem CID163602359
Molecular FormulaC29H37N3O7Si
Molecular Weight567.72 g/mol
Exact Mass567.24
IUPAC Name—
SMILESC[Si]C(C)(C)CCOCC1ON(Cc2cccc(-c3ccc(C(=O)N(C)C)cc3[N+](=O)[O-])c2)[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIInChI=1S/C29H37N3O7Si/c1-18-25-24(17-37-13-12-29(2,3)40-6)39-31(26(25)28(34)38-18)16-19-8-7-9-20(14-19)22-11-10-21(27(33)30(4)5)15-23(22)32(35)36/h7-11,14-15,18,24-26H,12-13,16-17H2,1-6H3/t18-,24?,25+,26-/m0/s1
InChIKeyRUJADEGBSSIIMV-IYVXDESRSA-N
XLogP4.37
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.72
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163602359?
The IUPAC name of CID 163602359 (CID 163602359) is not available.
What is the SMILES notation for CID 163602359?
The canonical SMILES for CID 163602359 is C[Si]C(C)(C)CCOCC1ON(Cc2cccc(-c3ccc(C(=O)N(C)C)cc3[N+](=O)[O-])c2)[C@@H]2C(=O)O[C@@H](C)[C@H]12.
What is the InChIKey of CID 163602359?
The InChIKey is RUJADEGBSSIIMV-IYVXDESRSA-N. The full InChI is InChI=1S/C29H37N3O7Si/c1-18-25-24(17-37-13-12-29(2,3)40-6)39-31(26(25)28(34)38-18)16-19-8-7-9-20(14-19)22-11-10-21(27(33)30(4)5)15-23(22)32(35)36/h7-11,14-15,18,24-26H,12-13,16-17H2,1-6H3/t18-,24?,25+,26-/m0/s1.
What are the key properties of CID 163602359?
CID 163602359 has a molecular weight of 567.72 g/mol, XLogP of 4.37, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163602359 is sourced from PubChem (CID 163602359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).