N,N-diethyl-2-[4,8,11-tris[2-(diethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide

C34H68N8O4 — CID 14434737

IUPACN,N-diethyl-2-[4,8,11-tris[2-(diethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(CC(=O)N(CC)CC)CCN(CC(=O)N(CC)CC)CCCN(CC(=O)N(CC)CC)CC1
InChIInChI=1S/C34H68N8O4/c1-9-39(10-2)31(43)27-35-19-17-20-37(29-33(45)41(13-5)14-6)25-26-38(30-34(46)42(15-7)16-8)22-18-21-36(24-23-35)28-32(44)40(11-3)12-4/h9-30H2,1-8H3
InChIKeyJKQNZLKTODZGSY-UHFFFAOYSA-N
MW652.97 g/mol
LogP1.46
Rot. Bonds16

About N,N-diethyl-2-[4,8,11-tris[2-(diethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide

N,N-diethyl-2-[4,8,11-tris[2-(diethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide (PubChem CID 14434737) has the molecular formula C34H68N8O4 and a molecular weight of 652.97 g/mol. Its IUPAC name is N,N-diethyl-2-[4,8,11-tris[2-(diethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4,8,11-tris[2-(diethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide
PubChem CID14434737
Molecular FormulaC34H68N8O4
Molecular Weight652.97 g/mol
Exact Mass652.54
IUPAC NameN,N-diethyl-2-[4,8,11-tris[2-(diethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(CC(=O)N(CC)CC)CCN(CC(=O)N(CC)CC)CCCN(CC(=O)N(CC)CC)CC1
InChIInChI=1S/C34H68N8O4/c1-9-39(10-2)31(43)27-35-19-17-20-37(29-33(45)41(13-5)14-6)25-26-38(30-34(46)42(15-7)16-8)22-18-21-36(24-23-35)28-32(44)40(11-3)12-4/h9-30H2,1-8H3
InChIKeyJKQNZLKTODZGSY-UHFFFAOYSA-N
XLogP1.46
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.97
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4,8,11-tris[2-(diethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4,8,11-tris[2-(diethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide (CID 14434737) is N,N-diethyl-2-[4,8,11-tris[2-(diethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4,8,11-tris[2-(diethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4,8,11-tris[2-(diethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide is CCN(CC)C(=O)CN1CCCN(CC(=O)N(CC)CC)CCN(CC(=O)N(CC)CC)CCCN(CC(=O)N(CC)CC)CC1.
What is the InChIKey of N,N-diethyl-2-[4,8,11-tris[2-(diethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide?
The InChIKey is JKQNZLKTODZGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68N8O4/c1-9-39(10-2)31(43)27-35-19-17-20-37(29-33(45)41(13-5)14-6)25-26-38(30-34(46)42(15-7)16-8)22-18-21-36(24-23-35)28-32(44)40(11-3)12-4/h9-30H2,1-8H3.
What are the key properties of N,N-diethyl-2-[4,8,11-tris[2-(diethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide?
N,N-diethyl-2-[4,8,11-tris[2-(diethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide has a molecular weight of 652.97 g/mol, XLogP of 1.46, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4,8,11-tris[2-(diethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide is sourced from PubChem (CID 14434737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).