3-[3-[3-[2-[5-(5-octyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazol-5-yl]propyl]imidazol-3-ium-1-yl]propan-1-amine

C35H42N5O2S+ — CID 122549720

IUPAC3-[3-[3-[2-[5-(5-octyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazol-5-yl]propyl]imidazol-3-ium-1-yl]propan-1-amine
SMILESCCCCCCCCc1ccc2oc(-c3ccc(-c4nc5cc(CCC[n+]6ccn(CCCN)c6)ccc5o4)s3)nc2c1
InChIInChI=1S/C35H42N5O2S/c1-2-3-4-5-6-7-10-26-12-14-30-28(23-26)37-34(41-30)32-16-17-33(43-32)35-38-29-24-27(13-15-31(29)42-35)11-8-19-39-21-22-40(25-39)20-9-18-36/h12-17,21-25H,2-11,18-20,36H2,1H3/q+1
InChIKeyKYQFCWUPZKOPOU-UHFFFAOYSA-N
MW596.82 g/mol
LogP8.34
Rot. Bonds16

About 3-[3-[3-[2-[5-(5-octyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazol-5-yl]propyl]imidazol-3-ium-1-yl]propan-1-amine

3-[3-[3-[2-[5-(5-octyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazol-5-yl]propyl]imidazol-3-ium-1-yl]propan-1-amine (PubChem CID 122549720) has the molecular formula C35H42N5O2S+ and a molecular weight of 596.82 g/mol. Its IUPAC name is 3-[3-[3-[2-[5-(5-octyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazol-5-yl]propyl]imidazol-3-ium-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[3-[2-[5-(5-octyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazol-5-yl]propyl]imidazol-3-ium-1-yl]propan-1-amine
PubChem CID122549720
Molecular FormulaC35H42N5O2S+
Molecular Weight596.82 g/mol
Exact Mass596.31
IUPAC Name3-[3-[3-[2-[5-(5-octyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazol-5-yl]propyl]imidazol-3-ium-1-yl]propan-1-amine
SMILESCCCCCCCCc1ccc2oc(-c3ccc(-c4nc5cc(CCC[n+]6ccn(CCCN)c6)ccc5o4)s3)nc2c1
InChIInChI=1S/C35H42N5O2S/c1-2-3-4-5-6-7-10-26-12-14-30-28(23-26)37-34(41-30)32-16-17-33(43-32)35-38-29-24-27(13-15-31(29)42-35)11-8-19-39-21-22-40(25-39)20-9-18-36/h12-17,21-25H,2-11,18-20,36H2,1H3/q+1
InChIKeyKYQFCWUPZKOPOU-UHFFFAOYSA-N
XLogP8.34
TPSA86.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2-[5-(5-octyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazol-5-yl]propyl]imidazol-3-ium-1-yl]propan-1-amine?
The IUPAC name of 3-[3-[3-[2-[5-(5-octyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazol-5-yl]propyl]imidazol-3-ium-1-yl]propan-1-amine (CID 122549720) is 3-[3-[3-[2-[5-(5-octyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazol-5-yl]propyl]imidazol-3-ium-1-yl]propan-1-amine.
What is the SMILES notation for 3-[3-[3-[2-[5-(5-octyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazol-5-yl]propyl]imidazol-3-ium-1-yl]propan-1-amine?
The canonical SMILES for 3-[3-[3-[2-[5-(5-octyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazol-5-yl]propyl]imidazol-3-ium-1-yl]propan-1-amine is CCCCCCCCc1ccc2oc(-c3ccc(-c4nc5cc(CCC[n+]6ccn(CCCN)c6)ccc5o4)s3)nc2c1.
What is the InChIKey of 3-[3-[3-[2-[5-(5-octyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazol-5-yl]propyl]imidazol-3-ium-1-yl]propan-1-amine?
The InChIKey is KYQFCWUPZKOPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N5O2S/c1-2-3-4-5-6-7-10-26-12-14-30-28(23-26)37-34(41-30)32-16-17-33(43-32)35-38-29-24-27(13-15-31(29)42-35)11-8-19-39-21-22-40(25-39)20-9-18-36/h12-17,21-25H,2-11,18-20,36H2,1H3/q+1.
What are the key properties of 3-[3-[3-[2-[5-(5-octyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazol-5-yl]propyl]imidazol-3-ium-1-yl]propan-1-amine?
3-[3-[3-[2-[5-(5-octyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazol-5-yl]propyl]imidazol-3-ium-1-yl]propan-1-amine has a molecular weight of 596.82 g/mol, XLogP of 8.34, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[2-[5-(5-octyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazol-5-yl]propyl]imidazol-3-ium-1-yl]propan-1-amine is sourced from PubChem (CID 122549720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).