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 Name	CID 155627629
PubChem CID	155627629
Molecular Formula	C43H53InN5O5
Molecular Weight	834.74 g/mol
Exact Mass	834.31
IUPAC Name	—
SMILES	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
InChI	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
InChIKey	QJENPNRQVXTKEY-BKCZFPKYSA-M
XLogP	6.22
TPSA	116.28 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	16
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.74
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

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).