CID 23277591

C26H46Cl2N8O6 — CID 23277591

IUPAC—
SMILESCC1(C)CC(N(CCN(C(=O)N(CCCl)N=O)C2CC(C)(C)N([O])C(C)(C)C2)C(=O)N(CCCl)N=O)CC(C)(C)N1[O]
InChIInChI=1S/C26H46Cl2N8O6/c1-23(2)15-19(16-24(3,4)35(23)41)31(21(37)33(29-39)11-9-27)13-14-32(22(38)34(30-40)12-10-28)20-17-25(5,6)36(42)26(7,8)18-20/h19-20H,9-18H2,1-8H3
InChIKeyJDFPHOBAXPVEOQ-UHFFFAOYSA-N
MW637.61 g/mol
LogP5.01
Rot. Bonds11

About CID 23277591

CID 23277591 (PubChem CID 23277591) has the molecular formula C26H46Cl2N8O6 and a molecular weight of 637.61 g/mol.

Molecular Properties

Compound NameCID 23277591
PubChem CID23277591
Molecular FormulaC26H46Cl2N8O6
Molecular Weight637.61 g/mol
Exact Mass636.29
IUPAC Name—
SMILESCC1(C)CC(N(CCN(C(=O)N(CCCl)N=O)C2CC(C)(C)N([O])C(C)(C)C2)C(=O)N(CCCl)N=O)CC(C)(C)N1[O]
InChIInChI=1S/C26H46Cl2N8O6/c1-23(2)15-19(16-24(3,4)35(23)41)31(21(37)33(29-39)11-9-27)13-14-32(22(38)34(30-40)12-10-28)20-17-25(5,6)36(42)26(7,8)18-20/h19-20H,9-18H2,1-8H3
InChIKeyJDFPHOBAXPVEOQ-UHFFFAOYSA-N
XLogP5.01
TPSA152.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.61
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 23277591?
The IUPAC name of CID 23277591 (CID 23277591) is not available.
What is the SMILES notation for CID 23277591?
The canonical SMILES for CID 23277591 is CC1(C)CC(N(CCN(C(=O)N(CCCl)N=O)C2CC(C)(C)N([O])C(C)(C)C2)C(=O)N(CCCl)N=O)CC(C)(C)N1[O].
What is the InChIKey of CID 23277591?
The InChIKey is JDFPHOBAXPVEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46Cl2N8O6/c1-23(2)15-19(16-24(3,4)35(23)41)31(21(37)33(29-39)11-9-27)13-14-32(22(38)34(30-40)12-10-28)20-17-25(5,6)36(42)26(7,8)18-20/h19-20H,9-18H2,1-8H3.
What are the key properties of CID 23277591?
CID 23277591 has a molecular weight of 637.61 g/mol, XLogP of 5.01, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23277591 is sourced from PubChem (CID 23277591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).