2-[(2,8-diamino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium

C17H39N4O+ — CID 160716327

IUPAC2-[(2,8-diamino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCNC(=O)C(C)(N)CCCCCC(C)N
InChIInChI=1S/C17H38N4O/c1-6-21(5,7-2)14-13-20-16(22)17(4,19)12-10-8-9-11-15(3)18/h15H,6-14,18-19H2,1-5H3/p+1
InChIKeyNBOAUZXLEONHPA-UHFFFAOYSA-O
MW315.53 g/mol
LogP1.60
Rot. Bonds12

About 2-[(2,8-diamino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium

2-[(2,8-diamino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium (PubChem CID 160716327) has the molecular formula C17H39N4O+ and a molecular weight of 315.53 g/mol. Its IUPAC name is 2-[(2,8-diamino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium.

Molecular Properties

Compound Name2-[(2,8-diamino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium
PubChem CID160716327
Molecular FormulaC17H39N4O+
Molecular Weight315.53 g/mol
Exact Mass315.31
IUPAC Name2-[(2,8-diamino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCNC(=O)C(C)(N)CCCCCC(C)N
InChIInChI=1S/C17H38N4O/c1-6-21(5,7-2)14-13-20-16(22)17(4,19)12-10-8-9-11-15(3)18/h15H,6-14,18-19H2,1-5H3/p+1
InChIKeyNBOAUZXLEONHPA-UHFFFAOYSA-O
XLogP1.60
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.53
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Amidoamine S
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Hexanamide, 2,6-diamino-N-dodecyl-, (S)-
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2,2-dimethyl-N-[(3S)-2-oxoazepan-3-yl]dodecanamide
CID 11151928
(2S)-2,6-diamino-N-tetradecylhexanamide
CID 10664966
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(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-cyclohexylpropanamide
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(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029

Frequently Asked Questions

What is the IUPAC name of 2-[(2,8-diamino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium?
The IUPAC name of 2-[(2,8-diamino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium (CID 160716327) is 2-[(2,8-diamino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium.
What is the SMILES notation for 2-[(2,8-diamino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium?
The canonical SMILES for 2-[(2,8-diamino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium is CC[N+](C)(CC)CCNC(=O)C(C)(N)CCCCCC(C)N.
What is the InChIKey of 2-[(2,8-diamino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium?
The InChIKey is NBOAUZXLEONHPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H38N4O/c1-6-21(5,7-2)14-13-20-16(22)17(4,19)12-10-8-9-11-15(3)18/h15H,6-14,18-19H2,1-5H3/p+1.
What are the key properties of 2-[(2,8-diamino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium?
2-[(2,8-diamino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium has a molecular weight of 315.53 g/mol, XLogP of 1.60, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,8-diamino-2-methylnonanoyl)amino]ethyl-diethyl-methylazanium is sourced from PubChem (CID 160716327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).