ethane;2-[2-(2-methoxyethoxy)ethoxy]ethyl-dimethyl-[2-[1-[2-[4-[2-(methylamino)-3-oxobutyl]phenoxy]ethyl]triazol-4-yl]ethyl]azanium

C28H50N5O5+ — CID 170732703

IUPACethane;2-[2-(2-methoxyethoxy)ethoxy]ethyl-dimethyl-[2-[1-[2-[4-[2-(methylamino)-3-oxobutyl]phenoxy]ethyl]triazol-4-yl]ethyl]azanium
SMILESCC.CNC(Cc1ccc(OCCn2cc(CC[N+](C)(C)CCOCCOCCOC)nn2)cc1)C(C)=O
InChIInChI=1S/C26H44N5O5.C2H6/c1-22(32)26(27-2)20-23-6-8-25(9-7-23)36-14-11-30-21-24(28-29-30)10-12-31(3,4)13-15-34-18-19-35-17-16-33-5;1-2/h6-9,21,26-27H,10-20H2,1-5H3;1-2H3/q+1;
InChIKeyVVLVPWDYKLQINX-UHFFFAOYSA-N
MW536.74 g/mol
LogP2.40
Rot. Bonds20

About ethane;2-[2-(2-methoxyethoxy)ethoxy]ethyl-dimethyl-[2-[1-[2-[4-[2-(methylamino)-3-oxobutyl]phenoxy]ethyl]triazol-4-yl]ethyl]azanium

ethane;2-[2-(2-methoxyethoxy)ethoxy]ethyl-dimethyl-[2-[1-[2-[4-[2-(methylamino)-3-oxobutyl]phenoxy]ethyl]triazol-4-yl]ethyl]azanium (PubChem CID 170732703) has the molecular formula C28H50N5O5+ and a molecular weight of 536.74 g/mol. Its IUPAC name is ethane;2-[2-(2-methoxyethoxy)ethoxy]ethyl-dimethyl-[2-[1-[2-[4-[2-(methylamino)-3-oxobutyl]phenoxy]ethyl]triazol-4-yl]ethyl]azanium.

Molecular Properties

Compound Nameethane;2-[2-(2-methoxyethoxy)ethoxy]ethyl-dimethyl-[2-[1-[2-[4-[2-(methylamino)-3-oxobutyl]phenoxy]ethyl]triazol-4-yl]ethyl]azanium
PubChem CID170732703
Molecular FormulaC28H50N5O5+
Molecular Weight536.74 g/mol
Exact Mass536.38
IUPAC Nameethane;2-[2-(2-methoxyethoxy)ethoxy]ethyl-dimethyl-[2-[1-[2-[4-[2-(methylamino)-3-oxobutyl]phenoxy]ethyl]triazol-4-yl]ethyl]azanium
SMILESCC.CNC(Cc1ccc(OCCn2cc(CC[N+](C)(C)CCOCCOCCOC)nn2)cc1)C(C)=O
InChIInChI=1S/C26H44N5O5.C2H6/c1-22(32)26(27-2)20-23-6-8-25(9-7-23)36-14-11-30-21-24(28-29-30)10-12-31(3,4)13-15-34-18-19-35-17-16-33-5;1-2/h6-9,21,26-27H,10-20H2,1-5H3;1-2H3/q+1;
InChIKeyVVLVPWDYKLQINX-UHFFFAOYSA-N
XLogP2.40
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.74
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-2-(methylamino)propanamide
CID 19003692
2-[[(1S)-1-carboxy-2-[4-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71271568
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101492511
2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid
CID 116735187
(2S)-2-[[(1S)-1-carboxy-2-[4-[2-[2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]ethoxy]carbamoylamino]pentanedioic acid
CID 144538711
2-[1-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]ethanol
CID 62401507
methane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one
CID 157381511
methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014
1-[2-[(4-methoxyphenyl)methoxy]ethyl]triazole-4-carbohydrazide
CID 63575381
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]propanoate
CID 58408691
methyl 3-[4-[3-(6-amino-2-pyridinyl)propoxy]phenyl]-2-(methylamino)propanoate
CID 59972762
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-(2-methoxyethoxy)ethoxy]ethyl-dimethyl-[2-[1-[2-[4-[2-(methylamino)-3-oxobutyl]phenoxy]ethyl]triazol-4-yl]ethyl]azanium?
The IUPAC name of ethane;2-[2-(2-methoxyethoxy)ethoxy]ethyl-dimethyl-[2-[1-[2-[4-[2-(methylamino)-3-oxobutyl]phenoxy]ethyl]triazol-4-yl]ethyl]azanium (CID 170732703) is ethane;2-[2-(2-methoxyethoxy)ethoxy]ethyl-dimethyl-[2-[1-[2-[4-[2-(methylamino)-3-oxobutyl]phenoxy]ethyl]triazol-4-yl]ethyl]azanium.
What is the SMILES notation for ethane;2-[2-(2-methoxyethoxy)ethoxy]ethyl-dimethyl-[2-[1-[2-[4-[2-(methylamino)-3-oxobutyl]phenoxy]ethyl]triazol-4-yl]ethyl]azanium?
The canonical SMILES for ethane;2-[2-(2-methoxyethoxy)ethoxy]ethyl-dimethyl-[2-[1-[2-[4-[2-(methylamino)-3-oxobutyl]phenoxy]ethyl]triazol-4-yl]ethyl]azanium is CC.CNC(Cc1ccc(OCCn2cc(CC[N+](C)(C)CCOCCOCCOC)nn2)cc1)C(C)=O.
What is the InChIKey of ethane;2-[2-(2-methoxyethoxy)ethoxy]ethyl-dimethyl-[2-[1-[2-[4-[2-(methylamino)-3-oxobutyl]phenoxy]ethyl]triazol-4-yl]ethyl]azanium?
The InChIKey is VVLVPWDYKLQINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N5O5.C2H6/c1-22(32)26(27-2)20-23-6-8-25(9-7-23)36-14-11-30-21-24(28-29-30)10-12-31(3,4)13-15-34-18-19-35-17-16-33-5;1-2/h6-9,21,26-27H,10-20H2,1-5H3;1-2H3/q+1;.
What are the key properties of ethane;2-[2-(2-methoxyethoxy)ethoxy]ethyl-dimethyl-[2-[1-[2-[4-[2-(methylamino)-3-oxobutyl]phenoxy]ethyl]triazol-4-yl]ethyl]azanium?
ethane;2-[2-(2-methoxyethoxy)ethoxy]ethyl-dimethyl-[2-[1-[2-[4-[2-(methylamino)-3-oxobutyl]phenoxy]ethyl]triazol-4-yl]ethyl]azanium has a molecular weight of 536.74 g/mol, XLogP of 2.40, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-(2-methoxyethoxy)ethoxy]ethyl-dimethyl-[2-[1-[2-[4-[2-(methylamino)-3-oxobutyl]phenoxy]ethyl]triazol-4-yl]ethyl]azanium is sourced from PubChem (CID 170732703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).