(2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride

C37H78ClN3O3 — CID 164615658

IUPAC(2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride
SMILESCCCCCCCCCCCCCCOCC(CNC(=O)[C@@H](N)CCCCN)OCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C37H77N3O3.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-42-34-35(33-40-37(41)36(39)29-25-26-30-38)43-32-28-24-22-20-18-16-14-12-10-8-6-4-2;/h35-36H,3-34,38-39H2,1-2H3,(H,40,41);1H/t35?,36-;/m0./s1
InChIKeyAEETVCQPBYXWCB-MHPRJFMDSA-N
MW648.50 g/mol
LogP9.78
Rot. Bonds36

About (2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride

(2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride (PubChem CID 164615658) has the molecular formula C37H78ClN3O3 and a molecular weight of 648.50 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride
PubChem CID164615658
Molecular FormulaC37H78ClN3O3
Molecular Weight648.50 g/mol
Exact Mass647.57
IUPAC Name(2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride
SMILESCCCCCCCCCCCCCCOCC(CNC(=O)[C@@H](N)CCCCN)OCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C37H77N3O3.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-42-34-35(33-40-37(41)36(39)29-25-26-30-38)43-32-28-24-22-20-18-16-14-12-10-8-6-4-2;/h35-36H,3-34,38-39H2,1-2H3,(H,40,41);1H/t35?,36-;/m0./s1
InChIKeyAEETVCQPBYXWCB-MHPRJFMDSA-N
XLogP9.78
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.50
LogP ≤ 59.78
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)-2,6-diamino-N-[2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 101340237
(2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride
CID 134231468
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[2,3-di(tetradecoxy)propyl]pentanamide;hydrochloride
CID 134231576
(2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride
CID 134231569
octyl (2S)-2,6-diaminohexanoate;dihydrochloride
CID 157427819
(2S)-6-amino-2-(benzylamino)-N-(2-heptoxy-3-methoxypropyl)hexanamide;dihydrochloride
CID 134231508
N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide
CID 10700160
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
(2S)-2,6-diamino-N-[2-(2-propoxyethoxy)ethyl]hexanamide
CID 58954613

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride?
The IUPAC name of (2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride (CID 164615658) is (2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride.
What is the SMILES notation for (2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride?
The canonical SMILES for (2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride is CCCCCCCCCCCCCCOCC(CNC(=O)[C@@H](N)CCCCN)OCCCCCCCCCCCCCC.Cl.
What is the InChIKey of (2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride?
The InChIKey is AEETVCQPBYXWCB-MHPRJFMDSA-N. The full InChI is InChI=1S/C37H77N3O3.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-42-34-35(33-40-37(41)36(39)29-25-26-30-38)43-32-28-24-22-20-18-16-14-12-10-8-6-4-2;/h35-36H,3-34,38-39H2,1-2H3,(H,40,41);1H/t35?,36-;/m0./s1.
What are the key properties of (2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride?
(2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride has a molecular weight of 648.50 g/mol, XLogP of 9.78, 36 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride is sourced from PubChem (CID 164615658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).