6-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoyloxy]hexyl 3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoate

C44H84N6O4 — CID 18715962

IUPAC6-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoyloxy]hexyl 3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoate
SMILESC/C(CC(C)C)=N\CCN(CC/N=C(\C)CC(C)C)CCC(=O)OCCCCCCOC(=O)CCN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C
InChIInChI=1S/C44H84N6O4/c1-35(2)31-39(9)45-19-25-49(26-20-46-40(10)32-36(3)4)23-17-43(51)53-29-15-13-14-16-30-54-44(52)18-24-50(27-21-47-41(11)33-37(5)6)28-22-48-42(12)34-38(7)8/h35-38H,13-34H2,1-12H3/b45-39+,46-40+,47-41+,48-42+
InChIKeyNXDHMMAYHOPTMQ-KWSNRDBBSA-N
MW761.19 g/mol
LogP9.05
Rot. Bonds33

About 6-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoyloxy]hexyl 3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoate

6-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoyloxy]hexyl 3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoate (PubChem CID 18715962) has the molecular formula C44H84N6O4 and a molecular weight of 761.19 g/mol. Its IUPAC name is 6-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoyloxy]hexyl 3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoate.

Molecular Properties

Compound Name6-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoyloxy]hexyl 3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoate
PubChem CID18715962
Molecular FormulaC44H84N6O4
Molecular Weight761.19 g/mol
Exact Mass760.66
IUPAC Name6-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoyloxy]hexyl 3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoate
SMILESC/C(CC(C)C)=N\CCN(CC/N=C(\C)CC(C)C)CCC(=O)OCCCCCCOC(=O)CCN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C
InChIInChI=1S/C44H84N6O4/c1-35(2)31-39(9)45-19-25-49(26-20-46-40(10)32-36(3)4)23-17-43(51)53-29-15-13-14-16-30-54-44(52)18-24-50(27-21-47-41(11)33-37(5)6)28-22-48-42(12)34-38(7)8/h35-38H,13-34H2,1-12H3/b45-39+,46-40+,47-41+,48-42+
InChIKeyNXDHMMAYHOPTMQ-KWSNRDBBSA-N
XLogP9.05
TPSA108.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.19
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoyloxy]hexyl 3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoate with MolForge

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Related Compounds

6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate
CID 138538334
5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid
CID 163227537
5-azidopentyl 3-[bis[3-(5-azidopentoxy)-3-oxopropyl]amino]propanoate
CID 132604980
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate
CID 13007527
2-[2-butanoyloxyethyl-[2-(3-methylbutanoyloxy)ethyl]amino]ethyl 3-methylbutanoate
CID 146564672
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[2-[[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoate
CID 168851307
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
CID 168851388
tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
CID 73389311
tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 58566875

Frequently Asked Questions

What is the IUPAC name of 6-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoyloxy]hexyl 3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoate?
The IUPAC name of 6-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoyloxy]hexyl 3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoate (CID 18715962) is 6-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoyloxy]hexyl 3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoate.
What is the SMILES notation for 6-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoyloxy]hexyl 3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoate?
The canonical SMILES for 6-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoyloxy]hexyl 3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoate is C/C(CC(C)C)=N\CCN(CC/N=C(\C)CC(C)C)CCC(=O)OCCCCCCOC(=O)CCN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C.
What is the InChIKey of 6-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoyloxy]hexyl 3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoate?
The InChIKey is NXDHMMAYHOPTMQ-KWSNRDBBSA-N. The full InChI is InChI=1S/C44H84N6O4/c1-35(2)31-39(9)45-19-25-49(26-20-46-40(10)32-36(3)4)23-17-43(51)53-29-15-13-14-16-30-54-44(52)18-24-50(27-21-47-41(11)33-37(5)6)28-22-48-42(12)34-38(7)8/h35-38H,13-34H2,1-12H3/b45-39+,46-40+,47-41+,48-42+.
What are the key properties of 6-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoyloxy]hexyl 3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoate?
6-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoyloxy]hexyl 3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoate has a molecular weight of 761.19 g/mol, XLogP of 9.05, 33 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoyloxy]hexyl 3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propanoate is sourced from PubChem (CID 18715962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).