6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid

C17H36N4O3 — CID 58587429

IUPAC6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid
SMILESCNC(CCCCNC(=O)C(CCCCN(C)C)N(C)C)C(=O)O
InChIInChI=1S/C17H36N4O3/c1-18-14(17(23)24)10-6-8-12-19-16(22)15(21(4)5)11-7-9-13-20(2)3/h14-15,18H,6-13H2,1-5H3,(H,19,22)(H,23,24)
InChIKeyVKOLJJHHAVAEOB-UHFFFAOYSA-N
MW344.50 g/mol
LogP0.61
Rot. Bonds14

About 6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid

6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid (PubChem CID 58587429) has the molecular formula C17H36N4O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid
PubChem CID58587429
Molecular FormulaC17H36N4O3
Molecular Weight344.50 g/mol
Exact Mass344.28
IUPAC Name6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid
SMILESCNC(CCCCNC(=O)C(CCCCN(C)C)N(C)C)C(=O)O
InChIInChI=1S/C17H36N4O3/c1-18-14(17(23)24)10-6-8-12-19-16(22)15(21(4)5)11-7-9-13-20(2)3/h14-15,18H,6-13H2,1-5H3,(H,19,22)(H,23,24)
InChIKeyVKOLJJHHAVAEOB-UHFFFAOYSA-N
XLogP0.61
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-[[(2S)-2-hydroxypropanoyl]amino]-2-(methylamino)hexanoic acid
CID 169025304
(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
CID 87065655
6-acetamido-2-(dimethylamino)-N-(113C)methylhexan(15N)amide;acetic acid
CID 157202614
acetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide
CID 157202604
2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid
CID 166950871
3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid
CID 153498673
3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino](313C)propanoic acid
CID 153498701
(2S)-2-(dimethylamino)-6-(methylamino)hexanoic acid
CID 54093376
(2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid
CID 172626078
(2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid
CID 107566736
(4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen
CID 178037291
(2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid
CID 78979186

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid?
The IUPAC name of 6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid (CID 58587429) is 6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid.
What is the SMILES notation for 6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid?
The canonical SMILES for 6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid is CNC(CCCCNC(=O)C(CCCCN(C)C)N(C)C)C(=O)O.
What is the InChIKey of 6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid?
The InChIKey is VKOLJJHHAVAEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O3/c1-18-14(17(23)24)10-6-8-12-19-16(22)15(21(4)5)11-7-9-13-20(2)3/h14-15,18H,6-13H2,1-5H3,(H,19,22)(H,23,24).
What are the key properties of 6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid?
6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid has a molecular weight of 344.50 g/mol, XLogP of 0.61, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid is sourced from PubChem (CID 58587429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).