2-[2-[3-amino-7-(1-aminoethylideneamino)hept-1-en-2-yl]oxyethoxy]ethyl 2-amino-6-(1-aminoethylideneamino)hexanoate

C21H42N6O4 — CID 142040087

IUPAC2-[2-[3-amino-7-(1-aminoethylideneamino)hept-1-en-2-yl]oxyethoxy]ethyl 2-amino-6-(1-aminoethylideneamino)hexanoate
SMILESC=C(OCCOCCOC(=O)C(N)CCCC/N=C(\C)N)C(N)CCCC/N=C(\C)N
InChIInChI=1S/C21H42N6O4/c1-16(19(24)8-4-6-10-26-17(2)22)30-14-12-29-13-15-31-21(28)20(25)9-5-7-11-27-18(3)23/h19-20H,1,4-15,24-25H2,2-3H3,(H2,22,26)(H2,23,27)
InChIKeySWXNTXAFVHISLB-UHFFFAOYSA-N
MW442.61 g/mol
LogP0.83
Rot. Bonds19

About 2-[2-[3-amino-7-(1-aminoethylideneamino)hept-1-en-2-yl]oxyethoxy]ethyl 2-amino-6-(1-aminoethylideneamino)hexanoate

2-[2-[3-amino-7-(1-aminoethylideneamino)hept-1-en-2-yl]oxyethoxy]ethyl 2-amino-6-(1-aminoethylideneamino)hexanoate (PubChem CID 142040087) has the molecular formula C21H42N6O4 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-[2-[3-amino-7-(1-aminoethylideneamino)hept-1-en-2-yl]oxyethoxy]ethyl 2-amino-6-(1-aminoethylideneamino)hexanoate.

Molecular Properties

Compound Name2-[2-[3-amino-7-(1-aminoethylideneamino)hept-1-en-2-yl]oxyethoxy]ethyl 2-amino-6-(1-aminoethylideneamino)hexanoate
PubChem CID142040087
Molecular FormulaC21H42N6O4
Molecular Weight442.61 g/mol
Exact Mass442.33
IUPAC Name2-[2-[3-amino-7-(1-aminoethylideneamino)hept-1-en-2-yl]oxyethoxy]ethyl 2-amino-6-(1-aminoethylideneamino)hexanoate
SMILESC=C(OCCOCCOC(=O)C(N)CCCC/N=C(\C)N)C(N)CCCC/N=C(\C)N
InChIInChI=1S/C21H42N6O4/c1-16(19(24)8-4-6-10-26-17(2)22)30-14-12-29-13-15-31-21(28)20(25)9-5-7-11-27-18(3)23/h19-20H,1,4-15,24-25H2,2-3H3,(H2,22,26)(H2,23,27)
InChIKeySWXNTXAFVHISLB-UHFFFAOYSA-N
XLogP0.83
TPSA173.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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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Related Compounds

2-phenylethyl 2-amino-4-[2-[2-amino-6-(1-aminoethylideneamino)hexanoyl]oxyethyl]-6-(1-aminoethylideneamino)hexanoate
CID 91051044
2-(2-methoxyethoxy)ethyl 2,6-diaminohexanoate
CID 162501240
(2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid
CID 20638014
16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 88622892
2-amino-5-(1-aminoethylideneamino)-N-[2-[2-[2-[2-(10-propan-2-ylsulfanyldecoxy)ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 134189737
(3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid
CID 57253327
amino 2-amino-6-(diaminomethylideneamino)hexanoate
CID 174392232
6-(1-aminoethylideneamino)-2-methylhexanoic acid
CID 158122286
2-amino-N-[(E)-N-[(Z)-aminodiazenyl]-C-methylcarbonimidoyl]-6-(1-aminoethylideneamino)hexanamide
CID 142831909
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 90331954
2-[2-(2-methoxyethoxy)ethoxy]ethyl (2R)-2-amino-4-hydroxybutanoate
CID 114005284

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-amino-7-(1-aminoethylideneamino)hept-1-en-2-yl]oxyethoxy]ethyl 2-amino-6-(1-aminoethylideneamino)hexanoate?
The IUPAC name of 2-[2-[3-amino-7-(1-aminoethylideneamino)hept-1-en-2-yl]oxyethoxy]ethyl 2-amino-6-(1-aminoethylideneamino)hexanoate (CID 142040087) is 2-[2-[3-amino-7-(1-aminoethylideneamino)hept-1-en-2-yl]oxyethoxy]ethyl 2-amino-6-(1-aminoethylideneamino)hexanoate.
What is the SMILES notation for 2-[2-[3-amino-7-(1-aminoethylideneamino)hept-1-en-2-yl]oxyethoxy]ethyl 2-amino-6-(1-aminoethylideneamino)hexanoate?
The canonical SMILES for 2-[2-[3-amino-7-(1-aminoethylideneamino)hept-1-en-2-yl]oxyethoxy]ethyl 2-amino-6-(1-aminoethylideneamino)hexanoate is C=C(OCCOCCOC(=O)C(N)CCCC/N=C(\C)N)C(N)CCCC/N=C(\C)N.
What is the InChIKey of 2-[2-[3-amino-7-(1-aminoethylideneamino)hept-1-en-2-yl]oxyethoxy]ethyl 2-amino-6-(1-aminoethylideneamino)hexanoate?
The InChIKey is SWXNTXAFVHISLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O4/c1-16(19(24)8-4-6-10-26-17(2)22)30-14-12-29-13-15-31-21(28)20(25)9-5-7-11-27-18(3)23/h19-20H,1,4-15,24-25H2,2-3H3,(H2,22,26)(H2,23,27).
What are the key properties of 2-[2-[3-amino-7-(1-aminoethylideneamino)hept-1-en-2-yl]oxyethoxy]ethyl 2-amino-6-(1-aminoethylideneamino)hexanoate?
2-[2-[3-amino-7-(1-aminoethylideneamino)hept-1-en-2-yl]oxyethoxy]ethyl 2-amino-6-(1-aminoethylideneamino)hexanoate has a molecular weight of 442.61 g/mol, XLogP of 0.83, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-amino-7-(1-aminoethylideneamino)hept-1-en-2-yl]oxyethoxy]ethyl 2-amino-6-(1-aminoethylideneamino)hexanoate is sourced from PubChem (CID 142040087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).