(2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid)

C24H45F6N7O5 — CID 53230567

IUPAC(2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCCCCCCCCCCCNC(=O)[C@@H](CCCCN=C(N)N)N=C(N)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H43N7O.2C2HF3O2/c1-2-3-4-5-6-7-8-9-10-12-15-25-18(28)17(27-20(23)24)14-11-13-16-26-19(21)22;2*3-2(4,5)1(6)7/h17H,2-16H2,1H3,(H,25,28)(H4,21,22,26)(H4,23,24,27);2*(H,6,7)/t17-;;/m1../s1
InChIKeyOWGUGGIKYXDYHZ-ZEECNFPPSA-N
MW625.66 g/mol
LogP3.38
Rot. Bonds18

About (2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid)

(2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53230567) has the molecular formula C24H45F6N7O5 and a molecular weight of 625.66 g/mol. Its IUPAC name is (2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID53230567
Molecular FormulaC24H45F6N7O5
Molecular Weight625.66 g/mol
Exact Mass625.34
IUPAC Name(2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCCCCCCCCCCCNC(=O)[C@@H](CCCCN=C(N)N)N=C(N)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H43N7O.2C2HF3O2/c1-2-3-4-5-6-7-8-9-10-12-15-25-18(28)17(27-20(23)24)14-11-13-16-26-19(21)22;2*3-2(4,5)1(6)7/h17H,2-16H2,1H3,(H,25,28)(H4,21,22,26)(H4,23,24,27);2*(H,6,7)/t17-;;/m1../s1
InChIKeyOWGUGGIKYXDYHZ-ZEECNFPPSA-N
XLogP3.38
TPSA232.50 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.66
LogP ≤ 53.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid)
CID 19043111
N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid)
CID 25198123
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993
(2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide
CID 160806867
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride
CID 135364189
N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
CID 135364280
N-[5-(diaminomethylideneamino)pentyl]docosanamide
CID 135363931
oxalic acid;2-tetradecylguanidine
CID 88685065
(2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride
CID 135364136
5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride
CID 135364199
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613

Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid) (CID 53230567) is (2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid) is CCCCCCCCCCCCNC(=O)[C@@H](CCCCN=C(N)N)N=C(N)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OWGUGGIKYXDYHZ-ZEECNFPPSA-N. The full InChI is InChI=1S/C20H43N7O.2C2HF3O2/c1-2-3-4-5-6-7-8-9-10-12-15-25-18(28)17(27-20(23)24)14-11-13-16-26-19(21)22;2*3-2(4,5)1(6)7/h17H,2-16H2,1H3,(H,25,28)(H4,21,22,26)(H4,23,24,27);2*(H,6,7)/t17-;;/m1../s1.
What are the key properties of (2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid)?
(2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 625.66 g/mol, XLogP of 3.38, 18 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53230567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).