CID 178105322

C39H54IN9O5 — CID 178105322

IUPAC—
SMILESCc1c(C(C)N(CCO)c2nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc3c2c(I)nn3[C@@H](C)[C@@H]2CCCN2C)cnn1C1CCCCO1
InChIInChI=1S/C39H54IN9O5/c1-24(28-23-41-48(25(28)2)30-13-5-8-20-51-30)47(18-19-50)36-31-34(40)44-49(26(3)29-12-10-17-46(29)4)37(31)43-35(42-36)32-27-11-9-15-38(33(27)54-45-32)14-6-7-16-39(38)52-21-22-53-39/h23-24,26,29-30,50H,5-22H2,1-4H3/t24?,26-,29-,30?,38-/m0/s1
InChIKeyYOOZXUHYHRGFCO-PBULVJKHSA-N
MW855.82 g/mol
LogP6.40
Rot. Bonds9

About CID 178105322

CID 178105322 (PubChem CID 178105322) has the molecular formula C39H54IN9O5 and a molecular weight of 855.82 g/mol.

Molecular Properties

Compound NameCID 178105322
PubChem CID178105322
Molecular FormulaC39H54IN9O5
Molecular Weight855.82 g/mol
Exact Mass855.33
IUPAC Name—
SMILESCc1c(C(C)N(CCO)c2nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc3c2c(I)nn3[C@@H](C)[C@@H]2CCCN2C)cnn1C1CCCCO1
InChIInChI=1S/C39H54IN9O5/c1-24(28-23-41-48(25(28)2)30-13-5-8-20-51-30)47(18-19-50)36-31-34(40)44-49(26(3)29-12-10-17-46(29)4)37(31)43-35(42-36)32-27-11-9-15-38(33(27)54-45-32)14-6-7-16-39(38)52-21-22-53-39/h23-24,26,29-30,50H,5-22H2,1-4H3/t24?,26-,29-,30?,38-/m0/s1
InChIKeyYOOZXUHYHRGFCO-PBULVJKHSA-N
XLogP6.40
TPSA141.85 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.82
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 178105322?
The IUPAC name of CID 178105322 (CID 178105322) is not available.
What is the SMILES notation for CID 178105322?
The canonical SMILES for CID 178105322 is Cc1c(C(C)N(CCO)c2nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc3c2c(I)nn3[C@@H](C)[C@@H]2CCCN2C)cnn1C1CCCCO1.
What is the InChIKey of CID 178105322?
The InChIKey is YOOZXUHYHRGFCO-PBULVJKHSA-N. The full InChI is InChI=1S/C39H54IN9O5/c1-24(28-23-41-48(25(28)2)30-13-5-8-20-51-30)47(18-19-50)36-31-34(40)44-49(26(3)29-12-10-17-46(29)4)37(31)43-35(42-36)32-27-11-9-15-38(33(27)54-45-32)14-6-7-16-39(38)52-21-22-53-39/h23-24,26,29-30,50H,5-22H2,1-4H3/t24?,26-,29-,30?,38-/m0/s1.
What are the key properties of CID 178105322?
CID 178105322 has a molecular weight of 855.82 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178105322 is sourced from PubChem (CID 178105322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).