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

C26H52N8O4 — CID 30443056

IUPACN,N-dimethyl-2-[4,8,11-tris[2-(dimethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCCN(CC(=O)N(C)C)CCN(CC(=O)N(C)C)CCCN(CC(=O)N(C)C)CC1
InChIInChI=1S/C26H52N8O4/c1-27(2)23(35)19-31-11-9-12-33(21-25(37)29(5)6)17-18-34(22-26(38)30(7)8)14-10-13-32(16-15-31)20-24(36)28(3)4/h9-22H2,1-8H3
InChIKeyNHIYUNTZPHPSAA-UHFFFAOYSA-N
MW540.75 g/mol
LogP-1.66
Rot. Bonds8

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

N,N-dimethyl-2-[4,8,11-tris[2-(dimethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide (PubChem CID 30443056) has the molecular formula C26H52N8O4 and a molecular weight of 540.75 g/mol. Its IUPAC name is N,N-dimethyl-2-[4,8,11-tris[2-(dimethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4,8,11-tris[2-(dimethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide
PubChem CID30443056
Molecular FormulaC26H52N8O4
Molecular Weight540.75 g/mol
Exact Mass540.41
IUPAC NameN,N-dimethyl-2-[4,8,11-tris[2-(dimethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCCN(CC(=O)N(C)C)CCN(CC(=O)N(C)C)CCCN(CC(=O)N(C)C)CC1
InChIInChI=1S/C26H52N8O4/c1-27(2)23(35)19-31-11-9-12-33(21-25(37)29(5)6)17-18-34(22-26(38)30(7)8)14-10-13-32(16-15-31)20-24(36)28(3)4/h9-22H2,1-8H3
InChIKeyNHIYUNTZPHPSAA-UHFFFAOYSA-N
XLogP-1.66
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.75
LogP ≤ 5-1.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4,8,11-tris[2-(dimethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[4,8,11-tris[2-(dimethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide (CID 30443056) is N,N-dimethyl-2-[4,8,11-tris[2-(dimethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4,8,11-tris[2-(dimethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4,8,11-tris[2-(dimethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide is CN(C)C(=O)CN1CCCN(CC(=O)N(C)C)CCN(CC(=O)N(C)C)CCCN(CC(=O)N(C)C)CC1.
What is the InChIKey of N,N-dimethyl-2-[4,8,11-tris[2-(dimethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide?
The InChIKey is NHIYUNTZPHPSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N8O4/c1-27(2)23(35)19-31-11-9-12-33(21-25(37)29(5)6)17-18-34(22-26(38)30(7)8)14-10-13-32(16-15-31)20-24(36)28(3)4/h9-22H2,1-8H3.
What are the key properties of N,N-dimethyl-2-[4,8,11-tris[2-(dimethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide?
N,N-dimethyl-2-[4,8,11-tris[2-(dimethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide has a molecular weight of 540.75 g/mol, XLogP of -1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4,8,11-tris[2-(dimethylamino)-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide is sourced from PubChem (CID 30443056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).