2-[1,5-bis(carboxymethyl)-2,3-dimethyl-1,3,5,8-tetrazecan-8-yl]acetic acid

C14H26N4O6 — CID 177239952

IUPAC2-[1,5-bis(carboxymethyl)-2,3-dimethyl-1,3,5,8-tetrazecan-8-yl]acetic acid
SMILESCC1N(C)CN(CC(=O)O)CCN(CC(=O)O)CCN1CC(=O)O
InChIInChI=1S/C14H26N4O6/c1-11-15(2)10-17(8-13(21)22)4-3-16(7-12(19)20)5-6-18(11)9-14(23)24/h11H,3-10H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyUAHUXBDALWJOIE-UHFFFAOYSA-N
MW346.38 g/mol
LogP-1.60
Rot. Bonds6

About 2-[1,5-bis(carboxymethyl)-2,3-dimethyl-1,3,5,8-tetrazecan-8-yl]acetic acid

2-[1,5-bis(carboxymethyl)-2,3-dimethyl-1,3,5,8-tetrazecan-8-yl]acetic acid (PubChem CID 177239952) has the molecular formula C14H26N4O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[1,5-bis(carboxymethyl)-2,3-dimethyl-1,3,5,8-tetrazecan-8-yl]acetic acid.

Molecular Properties

Compound Name2-[1,5-bis(carboxymethyl)-2,3-dimethyl-1,3,5,8-tetrazecan-8-yl]acetic acid
PubChem CID177239952
Molecular FormulaC14H26N4O6
Molecular Weight346.38 g/mol
Exact Mass346.19
IUPAC Name2-[1,5-bis(carboxymethyl)-2,3-dimethyl-1,3,5,8-tetrazecan-8-yl]acetic acid
SMILESCC1N(C)CN(CC(=O)O)CCN(CC(=O)O)CCN1CC(=O)O
InChIInChI=1S/C14H26N4O6/c1-11-15(2)10-17(8-13(21)22)4-3-16(7-12(19)20)5-6-18(11)9-14(23)24/h11H,3-10H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyUAHUXBDALWJOIE-UHFFFAOYSA-N
XLogP-1.60
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 164874677
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 145309569
2-(4-methylpiperidin-1-yl)acetic acid
CID 3153128
2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 129146141
2-[4,10-bis(carboxymethyl)-7-ethylsulfanyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 163288691
ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 145309568
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetic acid
CID 170916597
ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 143494242
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382

Frequently Asked Questions

What is the IUPAC name of 2-[1,5-bis(carboxymethyl)-2,3-dimethyl-1,3,5,8-tetrazecan-8-yl]acetic acid?
The IUPAC name of 2-[1,5-bis(carboxymethyl)-2,3-dimethyl-1,3,5,8-tetrazecan-8-yl]acetic acid (CID 177239952) is 2-[1,5-bis(carboxymethyl)-2,3-dimethyl-1,3,5,8-tetrazecan-8-yl]acetic acid.
What is the SMILES notation for 2-[1,5-bis(carboxymethyl)-2,3-dimethyl-1,3,5,8-tetrazecan-8-yl]acetic acid?
The canonical SMILES for 2-[1,5-bis(carboxymethyl)-2,3-dimethyl-1,3,5,8-tetrazecan-8-yl]acetic acid is CC1N(C)CN(CC(=O)O)CCN(CC(=O)O)CCN1CC(=O)O.
What is the InChIKey of 2-[1,5-bis(carboxymethyl)-2,3-dimethyl-1,3,5,8-tetrazecan-8-yl]acetic acid?
The InChIKey is UAHUXBDALWJOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O6/c1-11-15(2)10-17(8-13(21)22)4-3-16(7-12(19)20)5-6-18(11)9-14(23)24/h11H,3-10H2,1-2H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[1,5-bis(carboxymethyl)-2,3-dimethyl-1,3,5,8-tetrazecan-8-yl]acetic acid?
2-[1,5-bis(carboxymethyl)-2,3-dimethyl-1,3,5,8-tetrazecan-8-yl]acetic acid has a molecular weight of 346.38 g/mol, XLogP of -1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,5-bis(carboxymethyl)-2,3-dimethyl-1,3,5,8-tetrazecan-8-yl]acetic acid is sourced from PubChem (CID 177239952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).