N-[3-(4,7-diformyl-1,4,7-triazonan-1-yl)propyl]-2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetamide

C30H56N4O7 — CID 45276064

IUPACN-[3-(4,7-diformyl-1,4,7-triazonan-1-yl)propyl]-2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetamide
SMILESC=CCCCCCCCCCOCCOCCOCCOCC(=O)NCCCN1CCN(C=O)CCN(C=O)CC1
InChIInChI=1S/C30H56N4O7/c1-2-3-4-5-6-7-8-9-10-20-38-21-22-39-23-24-40-25-26-41-27-30(37)31-12-11-13-32-14-16-33(28-35)18-19-34(29-36)17-15-32/h2,28-29H,1,3-27H2,(H,31,37)
InChIKeyOWMNXRDBJSOUNT-UHFFFAOYSA-N
MW584.80 g/mol
LogP2.10
Rot. Bonds27

About N-[3-(4,7-diformyl-1,4,7-triazonan-1-yl)propyl]-2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetamide

N-[3-(4,7-diformyl-1,4,7-triazonan-1-yl)propyl]-2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetamide (PubChem CID 45276064) has the molecular formula C30H56N4O7 and a molecular weight of 584.80 g/mol. Its IUPAC name is N-[3-(4,7-diformyl-1,4,7-triazonan-1-yl)propyl]-2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetamide.

Molecular Properties

Compound NameN-[3-(4,7-diformyl-1,4,7-triazonan-1-yl)propyl]-2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetamide
PubChem CID45276064
Molecular FormulaC30H56N4O7
Molecular Weight584.80 g/mol
Exact Mass584.41
IUPAC NameN-[3-(4,7-diformyl-1,4,7-triazonan-1-yl)propyl]-2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetamide
SMILESC=CCCCCCCCCCOCCOCCOCCOCC(=O)NCCCN1CCN(C=O)CCN(C=O)CC1
InChIInChI=1S/C30H56N4O7/c1-2-3-4-5-6-7-8-9-10-20-38-21-22-39-23-24-40-25-26-41-27-30(37)31-12-11-13-32-14-16-33(28-35)18-19-34(29-36)17-15-32/h2,28-29H,1,3-27H2,(H,31,37)
InChIKeyOWMNXRDBJSOUNT-UHFFFAOYSA-N
XLogP2.10
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.80
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,7-diformyl-1,4,7-triazonan-1-yl)propyl]-2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetamide?
The IUPAC name of N-[3-(4,7-diformyl-1,4,7-triazonan-1-yl)propyl]-2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetamide (CID 45276064) is N-[3-(4,7-diformyl-1,4,7-triazonan-1-yl)propyl]-2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetamide.
What is the SMILES notation for N-[3-(4,7-diformyl-1,4,7-triazonan-1-yl)propyl]-2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetamide?
The canonical SMILES for N-[3-(4,7-diformyl-1,4,7-triazonan-1-yl)propyl]-2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetamide is C=CCCCCCCCCCOCCOCCOCCOCC(=O)NCCCN1CCN(C=O)CCN(C=O)CC1.
What is the InChIKey of N-[3-(4,7-diformyl-1,4,7-triazonan-1-yl)propyl]-2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetamide?
The InChIKey is OWMNXRDBJSOUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N4O7/c1-2-3-4-5-6-7-8-9-10-20-38-21-22-39-23-24-40-25-26-41-27-30(37)31-12-11-13-32-14-16-33(28-35)18-19-34(29-36)17-15-32/h2,28-29H,1,3-27H2,(H,31,37).
What are the key properties of N-[3-(4,7-diformyl-1,4,7-triazonan-1-yl)propyl]-2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetamide?
N-[3-(4,7-diformyl-1,4,7-triazonan-1-yl)propyl]-2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetamide has a molecular weight of 584.80 g/mol, XLogP of 2.10, 27 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,7-diformyl-1,4,7-triazonan-1-yl)propyl]-2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetamide is sourced from PubChem (CID 45276064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).