2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride

C16H34Cl4N4O4 — CID 15490221

IUPAC2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O=C(O)CN1CCCN2CCN(CCCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C16H30N4O4.4ClH/c21-15(22)13-19-5-1-3-17-7-8-18(10-11-19)4-2-6-20(12-9-17)14-16(23)24;;;;/h1-14H2,(H,21,22)(H,23,24);4*1H
InChIKeyYJDWUKQQSHFSBC-UHFFFAOYSA-N
MW488.28 g/mol
LogP0.86
Rot. Bonds4

About 2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride

2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride (PubChem CID 15490221) has the molecular formula C16H34Cl4N4O4 and a molecular weight of 488.28 g/mol. Its IUPAC name is 2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride.

Molecular Properties

Compound Name2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
PubChem CID15490221
Molecular FormulaC16H34Cl4N4O4
Molecular Weight488.28 g/mol
Exact Mass486.13
IUPAC Name2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O=C(O)CN1CCCN2CCN(CCCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C16H30N4O4.4ClH/c21-15(22)13-19-5-1-3-17-7-8-18(10-11-19)4-2-6-20(12-9-17)14-16(23)24;;;;/h1-14H2,(H,21,22)(H,23,24);4*1H
InChIKeyYJDWUKQQSHFSBC-UHFFFAOYSA-N
XLogP0.86
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.28
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride with MolForge

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Related Compounds

2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate
CID 59908640
2-[11-(3-methyl-2-oxobutyl)-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
CID 177124273
ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 171085114
2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid
CID 67426913
2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
CID 88869658
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
2-(11-ethyl-10-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid
CID 129089329
2-(1,5-diazocan-1-yl)acetic acid
CID 20839708
2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid
CID 101053388
2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane
CID 177180510

Frequently Asked Questions

What is the IUPAC name of 2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride?
The IUPAC name of 2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride (CID 15490221) is 2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride.
What is the SMILES notation for 2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride?
The canonical SMILES for 2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride is Cl.Cl.Cl.Cl.O=C(O)CN1CCCN2CCN(CCCN(CC(=O)O)CC2)CC1.
What is the InChIKey of 2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride?
The InChIKey is YJDWUKQQSHFSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O4.4ClH/c21-15(22)13-19-5-1-3-17-7-8-18(10-11-19)4-2-6-20(12-9-17)14-16(23)24;;;;/h1-14H2,(H,21,22)(H,23,24);4*1H.
What are the key properties of 2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride?
2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride has a molecular weight of 488.28 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride is sourced from PubChem (CID 15490221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).