2,6-bis(methylamino)hexanoic acid;methane;2-(methylamino)-3-(1-methylimidazol-2-yl)propanoic acid;2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid

C30H51N7O6 — CID 159536362

IUPAC2,6-bis(methylamino)hexanoic acid;methane;2-(methylamino)-3-(1-methylimidazol-2-yl)propanoic acid;2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
SMILESC.CNC(Cc1cn(C)c2ccccc12)C(=O)O.CNC(Cc1nccn1C)C(=O)O.CNCCCCC(NC)C(=O)O
InChIInChI=1S/C13H16N2O2.C8H13N3O2.C8H18N2O2.CH4/c1-14-11(13(16)17)7-9-8-15(2)12-6-4-3-5-10(9)12;1-9-6(8(12)13)5-7-10-3-4-11(7)2;1-9-6-4-3-5-7(10-2)8(11)12;/h3-6,8,11,14H,7H2,1-2H3,(H,16,17);3-4,6,9H,5H2,1-2H3,(H,12,13);7,9-10H,3-6H2,1-2H3,(H,11,12);1H4
InChIKeyMDQHPGPWXDWNFY-UHFFFAOYSA-N
MW605.78 g/mol
LogP1.71
Rot. Bonds15

About 2,6-bis(methylamino)hexanoic acid;methane;2-(methylamino)-3-(1-methylimidazol-2-yl)propanoic acid;2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid

2,6-bis(methylamino)hexanoic acid;methane;2-(methylamino)-3-(1-methylimidazol-2-yl)propanoic acid;2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid (PubChem CID 159536362) has the molecular formula C30H51N7O6 and a molecular weight of 605.78 g/mol. Its IUPAC name is 2,6-bis(methylamino)hexanoic acid;methane;2-(methylamino)-3-(1-methylimidazol-2-yl)propanoic acid;2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2,6-bis(methylamino)hexanoic acid;methane;2-(methylamino)-3-(1-methylimidazol-2-yl)propanoic acid;2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
PubChem CID159536362
Molecular FormulaC30H51N7O6
Molecular Weight605.78 g/mol
Exact Mass605.39
IUPAC Name2,6-bis(methylamino)hexanoic acid;methane;2-(methylamino)-3-(1-methylimidazol-2-yl)propanoic acid;2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
SMILESC.CNC(Cc1cn(C)c2ccccc12)C(=O)O.CNC(Cc1nccn1C)C(=O)O.CNCCCCC(NC)C(=O)O
InChIInChI=1S/C13H16N2O2.C8H13N3O2.C8H18N2O2.CH4/c1-14-11(13(16)17)7-9-8-15(2)12-6-4-3-5-10(9)12;1-9-6(8(12)13)5-7-10-3-4-11(7)2;1-9-6-4-3-5-7(10-2)8(11)12;/h3-6,8,11,14H,7H2,1-2H3,(H,16,17);3-4,6,9H,5H2,1-2H3,(H,12,13);7,9-10H,3-6H2,1-2H3,(H,11,12);1H4
InChIKeyMDQHPGPWXDWNFY-UHFFFAOYSA-N
XLogP1.71
TPSA182.77 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 51.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(methylamino)hexanoic acid;methane;2-(methylamino)-3-(1-methylimidazol-2-yl)propanoic acid;2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid?
The IUPAC name of 2,6-bis(methylamino)hexanoic acid;methane;2-(methylamino)-3-(1-methylimidazol-2-yl)propanoic acid;2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid (CID 159536362) is 2,6-bis(methylamino)hexanoic acid;methane;2-(methylamino)-3-(1-methylimidazol-2-yl)propanoic acid;2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for 2,6-bis(methylamino)hexanoic acid;methane;2-(methylamino)-3-(1-methylimidazol-2-yl)propanoic acid;2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid?
The canonical SMILES for 2,6-bis(methylamino)hexanoic acid;methane;2-(methylamino)-3-(1-methylimidazol-2-yl)propanoic acid;2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid is C.CNC(Cc1cn(C)c2ccccc12)C(=O)O.CNC(Cc1nccn1C)C(=O)O.CNCCCCC(NC)C(=O)O.
What is the InChIKey of 2,6-bis(methylamino)hexanoic acid;methane;2-(methylamino)-3-(1-methylimidazol-2-yl)propanoic acid;2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid?
The InChIKey is MDQHPGPWXDWNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C8H13N3O2.C8H18N2O2.CH4/c1-14-11(13(16)17)7-9-8-15(2)12-6-4-3-5-10(9)12;1-9-6(8(12)13)5-7-10-3-4-11(7)2;1-9-6-4-3-5-7(10-2)8(11)12;/h3-6,8,11,14H,7H2,1-2H3,(H,16,17);3-4,6,9H,5H2,1-2H3,(H,12,13);7,9-10H,3-6H2,1-2H3,(H,11,12);1H4.
What are the key properties of 2,6-bis(methylamino)hexanoic acid;methane;2-(methylamino)-3-(1-methylimidazol-2-yl)propanoic acid;2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid?
2,6-bis(methylamino)hexanoic acid;methane;2-(methylamino)-3-(1-methylimidazol-2-yl)propanoic acid;2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid has a molecular weight of 605.78 g/mol, XLogP of 1.71, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(methylamino)hexanoic acid;methane;2-(methylamino)-3-(1-methylimidazol-2-yl)propanoic acid;2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 159536362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).