(Z)-1-N'-[(E)-2-aminoprop-1-enyl]-4-N'-(methyliminomethyl)-2-[(E,5R)-2-methyl-5-(methylamino)non-1-enyl]-3-propylbut-2-enediimidamide

C23H43N7 — CID 174348567

IUPAC(Z)-1-N'-[(E)-2-aminoprop-1-enyl]-4-N'-(methyliminomethyl)-2-[(E,5R)-2-methyl-5-(methylamino)non-1-enyl]-3-propylbut-2-enediimidamide
SMILESCCCC[C@H](CC/C(C)=C/C(/C(N)=N/C=C(\C)N)=C(CCC)/C(N)=N/C=N/C)NC
InChIInChI=1S/C23H43N7/c1-7-9-11-19(28-6)13-12-17(3)14-21(23(26)29-15-18(4)24)20(10-8-2)22(25)30-16-27-5/h14-16,19,28H,7-13,24H2,1-6H3,(H2,26,29)(H2,25,27,30)/b17-14+,18-15+,21-20-/t19-/m1/s1
InChIKeyZDPDSNLVMSHFOB-QUPZLESNSA-N
MW417.65 g/mol
LogP3.78
Rot. Bonds14

About (Z)-1-N'-[(E)-2-aminoprop-1-enyl]-4-N'-(methyliminomethyl)-2-[(E,5R)-2-methyl-5-(methylamino)non-1-enyl]-3-propylbut-2-enediimidamide

(Z)-1-N'-[(E)-2-aminoprop-1-enyl]-4-N'-(methyliminomethyl)-2-[(E,5R)-2-methyl-5-(methylamino)non-1-enyl]-3-propylbut-2-enediimidamide (PubChem CID 174348567) has the molecular formula C23H43N7 and a molecular weight of 417.65 g/mol. Its IUPAC name is (Z)-1-N'-[(E)-2-aminoprop-1-enyl]-4-N'-(methyliminomethyl)-2-[(E,5R)-2-methyl-5-(methylamino)non-1-enyl]-3-propylbut-2-enediimidamide.

Molecular Properties

Compound Name(Z)-1-N'-[(E)-2-aminoprop-1-enyl]-4-N'-(methyliminomethyl)-2-[(E,5R)-2-methyl-5-(methylamino)non-1-enyl]-3-propylbut-2-enediimidamide
PubChem CID174348567
Molecular FormulaC23H43N7
Molecular Weight417.65 g/mol
Exact Mass417.36
IUPAC Name(Z)-1-N'-[(E)-2-aminoprop-1-enyl]-4-N'-(methyliminomethyl)-2-[(E,5R)-2-methyl-5-(methylamino)non-1-enyl]-3-propylbut-2-enediimidamide
SMILESCCCC[C@H](CC/C(C)=C/C(/C(N)=N/C=C(\C)N)=C(CCC)/C(N)=N/C=N/C)NC
InChIInChI=1S/C23H43N7/c1-7-9-11-19(28-6)13-12-17(3)14-21(23(26)29-15-18(4)24)20(10-8-2)22(25)30-16-27-5/h14-16,19,28H,7-13,24H2,1-6H3,(H2,26,29)(H2,25,27,30)/b17-14+,18-15+,21-20-/t19-/m1/s1
InChIKeyZDPDSNLVMSHFOB-QUPZLESNSA-N
XLogP3.78
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.65
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-N'-[(E)-2-aminoprop-1-enyl]-4-N'-(methyliminomethyl)-2-[(E,5R)-2-methyl-5-(methylamino)non-1-enyl]-3-propylbut-2-enediimidamide?
The IUPAC name of (Z)-1-N'-[(E)-2-aminoprop-1-enyl]-4-N'-(methyliminomethyl)-2-[(E,5R)-2-methyl-5-(methylamino)non-1-enyl]-3-propylbut-2-enediimidamide (CID 174348567) is (Z)-1-N'-[(E)-2-aminoprop-1-enyl]-4-N'-(methyliminomethyl)-2-[(E,5R)-2-methyl-5-(methylamino)non-1-enyl]-3-propylbut-2-enediimidamide.
What is the SMILES notation for (Z)-1-N'-[(E)-2-aminoprop-1-enyl]-4-N'-(methyliminomethyl)-2-[(E,5R)-2-methyl-5-(methylamino)non-1-enyl]-3-propylbut-2-enediimidamide?
The canonical SMILES for (Z)-1-N'-[(E)-2-aminoprop-1-enyl]-4-N'-(methyliminomethyl)-2-[(E,5R)-2-methyl-5-(methylamino)non-1-enyl]-3-propylbut-2-enediimidamide is CCCC[C@H](CC/C(C)=C/C(/C(N)=N/C=C(\C)N)=C(CCC)/C(N)=N/C=N/C)NC.
What is the InChIKey of (Z)-1-N'-[(E)-2-aminoprop-1-enyl]-4-N'-(methyliminomethyl)-2-[(E,5R)-2-methyl-5-(methylamino)non-1-enyl]-3-propylbut-2-enediimidamide?
The InChIKey is ZDPDSNLVMSHFOB-QUPZLESNSA-N. The full InChI is InChI=1S/C23H43N7/c1-7-9-11-19(28-6)13-12-17(3)14-21(23(26)29-15-18(4)24)20(10-8-2)22(25)30-16-27-5/h14-16,19,28H,7-13,24H2,1-6H3,(H2,26,29)(H2,25,27,30)/b17-14+,18-15+,21-20-/t19-/m1/s1.
What are the key properties of (Z)-1-N'-[(E)-2-aminoprop-1-enyl]-4-N'-(methyliminomethyl)-2-[(E,5R)-2-methyl-5-(methylamino)non-1-enyl]-3-propylbut-2-enediimidamide?
(Z)-1-N'-[(E)-2-aminoprop-1-enyl]-4-N'-(methyliminomethyl)-2-[(E,5R)-2-methyl-5-(methylamino)non-1-enyl]-3-propylbut-2-enediimidamide has a molecular weight of 417.65 g/mol, XLogP of 3.78, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N'-[(E)-2-aminoprop-1-enyl]-4-N'-(methyliminomethyl)-2-[(E,5R)-2-methyl-5-(methylamino)non-1-enyl]-3-propylbut-2-enediimidamide is sourced from PubChem (CID 174348567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).