N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-4-oxopentanamide

C30H47N13O6 — CID 130260821

IUPACN-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-4-oxopentanamide
SMILESCC(=O)CCC(=O)NCc1ccc(-c2cccc(OCCN=C(N)N)c2OCCN=C(N)N)c(OCCN=C(N)N)c1OCCN=C(N)N
InChIInChI=1S/C30H47N13O6/c1-18(44)5-8-23(45)43-17-19-6-7-21(26(49-16-12-42-30(37)38)24(19)47-14-10-40-28(33)34)20-3-2-4-22(46-13-9-39-27(31)32)25(20)48-15-11-41-29(35)36/h2-4,6-7H,5,8-17H2,1H3,(H,43,45)(H4,31,32,39)(H4,33,34,40)(H4,35,36,41)(H4,37,38,42)
InChIKeyYOEHXKPVEXLKJD-UHFFFAOYSA-N
MW685.79 g/mol
LogP-2.05
Rot. Bonds22

About N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-4-oxopentanamide

N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-4-oxopentanamide (PubChem CID 130260821) has the molecular formula C30H47N13O6 and a molecular weight of 685.79 g/mol. Its IUPAC name is N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-4-oxopentanamide.

Molecular Properties

Compound NameN-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-4-oxopentanamide
PubChem CID130260821
Molecular FormulaC30H47N13O6
Molecular Weight685.79 g/mol
Exact Mass685.38
IUPAC NameN-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-4-oxopentanamide
SMILESCC(=O)CCC(=O)NCc1ccc(-c2cccc(OCCN=C(N)N)c2OCCN=C(N)N)c(OCCN=C(N)N)c1OCCN=C(N)N
InChIInChI=1S/C30H47N13O6/c1-18(44)5-8-23(45)43-17-19-6-7-21(26(49-16-12-42-30(37)38)24(19)47-14-10-40-28(33)34)20-3-2-4-22(46-13-9-39-27(31)32)25(20)48-15-11-41-29(35)36/h2-4,6-7H,5,8-17H2,1H3,(H,43,45)(H4,31,32,39)(H4,33,34,40)(H4,35,36,41)(H4,37,38,42)
InChIKeyYOEHXKPVEXLKJD-UHFFFAOYSA-N
XLogP-2.05
TPSA340.69 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.79
LogP ≤ 5-2.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-4-oxopentanamide?
The IUPAC name of N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-4-oxopentanamide (CID 130260821) is N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-4-oxopentanamide.
What is the SMILES notation for N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-4-oxopentanamide?
The canonical SMILES for N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-4-oxopentanamide is CC(=O)CCC(=O)NCc1ccc(-c2cccc(OCCN=C(N)N)c2OCCN=C(N)N)c(OCCN=C(N)N)c1OCCN=C(N)N.
What is the InChIKey of N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-4-oxopentanamide?
The InChIKey is YOEHXKPVEXLKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N13O6/c1-18(44)5-8-23(45)43-17-19-6-7-21(26(49-16-12-42-30(37)38)24(19)47-14-10-40-28(33)34)20-3-2-4-22(46-13-9-39-27(31)32)25(20)48-15-11-41-29(35)36/h2-4,6-7H,5,8-17H2,1H3,(H,43,45)(H4,31,32,39)(H4,33,34,40)(H4,35,36,41)(H4,37,38,42).
What are the key properties of N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-4-oxopentanamide?
N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-4-oxopentanamide has a molecular weight of 685.79 g/mol, XLogP of -2.05, 22 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]-2,3-bis[2-(diaminomethylideneamino)ethoxy]phenyl]methyl]-4-oxopentanamide is sourced from PubChem (CID 130260821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).