CID 155627629

C43H53InN5O5 — CID 155627629

IUPAC—
SMILESC=Cc1c(C)/c2n3/c1=C\C1=N/C(=C\c4c(C)c(C(=O)NCCCCCCC)c(n4[In]3)/C(CC(=O)OC)=C3\N=C(/C=2)[C@@H](C)[C@@H]3CCCOC=O)C(CC)=C1C
InChIInChI=1S/C43H54N5O5.In/c1-9-12-13-14-15-18-44-43(51)40-28(7)36-23-38-30(11-3)26(5)34(46-38)22-37-29(10-2)25(4)33(45-37)21-35-27(6)31(17-16-19-53-24-49)41(47-35)32(42(40)48-36)20-39(50)52-8;/h10,21-24,27,31H,2,9,11-20H2,1,3-8H3,(H2-,44,45,46,47,48,51);/q-1;+2/p-1/t27-,31-;/m0./s1
InChIKeyQJENPNRQVXTKEY-BKCZFPKYSA-M
MW834.74 g/mol
LogP6.22
Rot. Bonds16

About CID 155627629

CID 155627629 (PubChem CID 155627629) has the molecular formula C43H53InN5O5 and a molecular weight of 834.74 g/mol.

Molecular Properties

Compound NameCID 155627629
PubChem CID155627629
Molecular FormulaC43H53InN5O5
Molecular Weight834.74 g/mol
Exact Mass834.31
IUPAC Name—
SMILESC=Cc1c(C)/c2n3/c1=C\C1=N/C(=C\c4c(C)c(C(=O)NCCCCCCC)c(n4[In]3)/C(CC(=O)OC)=C3\N=C(/C=2)[C@@H](C)[C@@H]3CCCOC=O)C(CC)=C1C
InChIInChI=1S/C43H54N5O5.In/c1-9-12-13-14-15-18-44-43(51)40-28(7)36-23-38-30(11-3)26(5)34(46-38)22-37-29(10-2)25(4)33(45-37)21-35-27(6)31(17-16-19-53-24-49)41(47-35)32(42(40)48-36)20-39(50)52-8;/h10,21-24,27,31H,2,9,11-20H2,1,3-8H3,(H2-,44,45,46,47,48,51);/q-1;+2/p-1/t27-,31-;/m0./s1
InChIKeyQJENPNRQVXTKEY-BKCZFPKYSA-M
XLogP6.22
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.74
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 155627629?
The IUPAC name of CID 155627629 (CID 155627629) is not available.
What is the SMILES notation for CID 155627629?
The canonical SMILES for CID 155627629 is C=Cc1c(C)/c2n3/c1=C\C1=N/C(=C\c4c(C)c(C(=O)NCCCCCCC)c(n4[In]3)/C(CC(=O)OC)=C3\N=C(/C=2)[C@@H](C)[C@@H]3CCCOC=O)C(CC)=C1C.
What is the InChIKey of CID 155627629?
The InChIKey is QJENPNRQVXTKEY-BKCZFPKYSA-M. The full InChI is InChI=1S/C43H54N5O5.In/c1-9-12-13-14-15-18-44-43(51)40-28(7)36-23-38-30(11-3)26(5)34(46-38)22-37-29(10-2)25(4)33(45-37)21-35-27(6)31(17-16-19-53-24-49)41(47-35)32(42(40)48-36)20-39(50)52-8;/h10,21-24,27,31H,2,9,11-20H2,1,3-8H3,(H2-,44,45,46,47,48,51);/q-1;+2/p-1/t27-,31-;/m0./s1.
What are the key properties of CID 155627629?
CID 155627629 has a molecular weight of 834.74 g/mol, XLogP of 6.22, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155627629 is sourced from PubChem (CID 155627629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).