7-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde

C44H91N5O2 — CID 10952678

IUPAC7-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CC(O)CN1CCNCCN(C=O)CCNCC1
InChIInChI=1S/C44H91N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-47(36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-44(51)42-48-37-31-45-33-39-49(43-50)40-34-46-32-38-48/h43-46,51H,3-42H2,1-2H3
InChIKeyJWVXCQMJVJMRNM-UHFFFAOYSA-N
MW722.24 g/mol
LogP9.57
Rot. Bonds35

About 7-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde

7-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde (PubChem CID 10952678) has the molecular formula C44H91N5O2 and a molecular weight of 722.24 g/mol. Its IUPAC name is 7-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde.

Molecular Properties

Compound Name7-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
PubChem CID10952678
Molecular FormulaC44H91N5O2
Molecular Weight722.24 g/mol
Exact Mass721.72
IUPAC Name7-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CC(O)CN1CCNCCN(C=O)CCNCC1
InChIInChI=1S/C44H91N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-47(36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-44(51)42-48-37-31-45-33-39-49(43-50)40-34-46-32-38-48/h43-46,51H,3-42H2,1-2H3
InChIKeyJWVXCQMJVJMRNM-UHFFFAOYSA-N
XLogP9.57
TPSA71.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.24
LogP ≤ 59.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 7-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
The IUPAC name of 7-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde (CID 10952678) is 7-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde.
What is the SMILES notation for 7-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
The canonical SMILES for 7-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CC(O)CN1CCNCCN(C=O)CCNCC1.
What is the InChIKey of 7-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
The InChIKey is JWVXCQMJVJMRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H91N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-47(36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-44(51)42-48-37-31-45-33-39-49(43-50)40-34-46-32-38-48/h43-46,51H,3-42H2,1-2H3.
What are the key properties of 7-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
7-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde has a molecular weight of 722.24 g/mol, XLogP of 9.57, 35 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde is sourced from PubChem (CID 10952678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).