2-[4,7-bis(carboxylatomethyl)-10-[2-(octadecylamino)oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C34H64N5O7-3 — CID 20603333

IUPAC2-[4,7-bis(carboxylatomethyl)-10-[2-(octadecylamino)oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCCCCCCCCCCCCCCCCCNOCCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1
InChIInChI=1S/C34H67N5O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-46-28-27-36-19-21-37(29-32(40)41)23-25-39(31-34(44)45)26-24-38(22-20-36)30-33(42)43/h35H,2-31H2,1H3,(H,40,41)(H,42,43)(H,44,45)/p-3
InChIKeyVYYZXPNLKAUWMK-UHFFFAOYSA-K
MW654.91 g/mol
LogP0.24
Rot. Bonds27

About 2-[4,7-bis(carboxylatomethyl)-10-[2-(octadecylamino)oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

2-[4,7-bis(carboxylatomethyl)-10-[2-(octadecylamino)oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 20603333) has the molecular formula C34H64N5O7-3 and a molecular weight of 654.91 g/mol. Its IUPAC name is 2-[4,7-bis(carboxylatomethyl)-10-[2-(octadecylamino)oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Name2-[4,7-bis(carboxylatomethyl)-10-[2-(octadecylamino)oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID20603333
Molecular FormulaC34H64N5O7-3
Molecular Weight654.91 g/mol
Exact Mass654.48
IUPAC Name2-[4,7-bis(carboxylatomethyl)-10-[2-(octadecylamino)oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCCCCCCCCCCCCCCCCCNOCCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1
InChIInChI=1S/C34H67N5O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-46-28-27-36-19-21-37(29-32(40)41)23-25-39(31-34(44)45)26-24-38(22-20-36)30-33(42)43/h35H,2-31H2,1H3,(H,40,41)(H,42,43)(H,44,45)/p-3
InChIKeyVYYZXPNLKAUWMK-UHFFFAOYSA-K
XLogP0.24
TPSA154.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.91
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxylatomethyl)-10-[2-(octadecylamino)oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Related Compounds

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CID 174727700
CID 174727700
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methanesulfonic acid;1-nonylpyrrolidine
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2-[4,10-bis(carboxylatomethyl)-7-[1-oxo-1-[[2-oxo-2-(pentylamino)ethyl]amino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 58792652
4-[2-(nonylamino)ethyl]piperazine-1-carboxylic acid
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1-octylaziridine
CID 544653
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
1-decylpiperidine;methanesulfonic acid
CID 175874627

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[2-(octadecylamino)oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[2-(octadecylamino)oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 20603333) is 2-[4,7-bis(carboxylatomethyl)-10-[2-(octadecylamino)oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for 2-[4,7-bis(carboxylatomethyl)-10-[2-(octadecylamino)oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for 2-[4,7-bis(carboxylatomethyl)-10-[2-(octadecylamino)oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCCCCCCCCCCCCCCCCCNOCCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.
What is the InChIKey of 2-[4,7-bis(carboxylatomethyl)-10-[2-(octadecylamino)oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is VYYZXPNLKAUWMK-UHFFFAOYSA-K. The full InChI is InChI=1S/C34H67N5O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-46-28-27-36-19-21-37(29-32(40)41)23-25-39(31-34(44)45)26-24-38(22-20-36)30-33(42)43/h35H,2-31H2,1H3,(H,40,41)(H,42,43)(H,44,45)/p-3.
What are the key properties of 2-[4,7-bis(carboxylatomethyl)-10-[2-(octadecylamino)oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
2-[4,7-bis(carboxylatomethyl)-10-[2-(octadecylamino)oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 654.91 g/mol, XLogP of 0.24, 27 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxylatomethyl)-10-[2-(octadecylamino)oxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 20603333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).