CID 140772079

C26H48GaIN7O5 — CID 140772079

IUPAC—
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)NCCCCCC(=O)N[Ga]I)C(=O)NCCCN=[N+]=[N-])C(=O)NCC(C)O
InChIInChI=1S/C26H49N7O5.Ga.HI/c1-7-25(5,22(37)31-16-19(2)34)18-26(6,23(38)30-14-11-15-32-33-28)17-24(3,4)21(36)29-13-10-8-9-12-20(27)35;;/h19,34H,7-18H2,1-6H3,(H5,27,29,30,31,35,36,37,38);;1H/q;+2;/p-2
InChIKeyTVCYGBSUAXAZKG-UHFFFAOYSA-L
MW735.34 g/mol
LogP3.29
Rot. Bonds21

About CID 140772079

CID 140772079 (PubChem CID 140772079) has the molecular formula C26H48GaIN7O5 and a molecular weight of 735.34 g/mol.

Molecular Properties

Compound NameCID 140772079
PubChem CID140772079
Molecular FormulaC26H48GaIN7O5
Molecular Weight735.34 g/mol
Exact Mass734.20
IUPAC Name—
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)NCCCCCC(=O)N[Ga]I)C(=O)NCCCN=[N+]=[N-])C(=O)NCC(C)O
InChIInChI=1S/C26H49N7O5.Ga.HI/c1-7-25(5,22(37)31-16-19(2)34)18-26(6,23(38)30-14-11-15-32-33-28)17-24(3,4)21(36)29-13-10-8-9-12-20(27)35;;/h19,34H,7-18H2,1-6H3,(H5,27,29,30,31,35,36,37,38);;1H/q;+2;/p-2
InChIKeyTVCYGBSUAXAZKG-UHFFFAOYSA-L
XLogP3.29
TPSA185.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.34
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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N-(3-azidopropyl)-3,5,5-trimethylhexanamide
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6-azido-N-propan-2-ylhexanamide
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Frequently Asked Questions

What is the IUPAC name of CID 140772079?
The IUPAC name of CID 140772079 (CID 140772079) is not available.
What is the SMILES notation for CID 140772079?
The canonical SMILES for CID 140772079 is CCC(C)(CC(C)(CC(C)(C)C(=O)NCCCCCC(=O)N[Ga]I)C(=O)NCCCN=[N+]=[N-])C(=O)NCC(C)O.
What is the InChIKey of CID 140772079?
The InChIKey is TVCYGBSUAXAZKG-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H49N7O5.Ga.HI/c1-7-25(5,22(37)31-16-19(2)34)18-26(6,23(38)30-14-11-15-32-33-28)17-24(3,4)21(36)29-13-10-8-9-12-20(27)35;;/h19,34H,7-18H2,1-6H3,(H5,27,29,30,31,35,36,37,38);;1H/q;+2;/p-2.
What are the key properties of CID 140772079?
CID 140772079 has a molecular weight of 735.34 g/mol, XLogP of 3.29, 21 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140772079 is sourced from PubChem (CID 140772079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).