bis(1-(2-aminopropoxy)propan-2-amine);(Z)-3-[2,2-bis[[(E)-3-aminoprop-2-enoxy]methyl]butoxy]prop-1-en-1-amine;methane

C37H101N7O5 — CID 158039812

IUPACbis(1-(2-aminopropoxy)propan-2-amine);(Z)-3-[2,2-bis[[(E)-3-aminoprop-2-enoxy]methyl]butoxy]prop-1-en-1-amine;methane
SMILESC.C.C.C.C.C.C.C.C.C.CC(N)COCC(C)N.CC(N)COCC(C)N.CCC(COC/C=C\N)(COC/C=C/N)COC/C=C/N
InChIInChI=1S/C15H29N3O3.2C6H16N2O.10CH4/c1-2-15(12-19-9-3-6-16,13-20-10-4-7-17)14-21-11-5-8-18;2*1-5(7)3-9-4-6(2)8;;;;;;;;;;/h3-8H,2,9-14,16-18H2,1H3;2*5-6H,3-4,7-8H2,1-2H3;10*1H4/b6-3-,7-4+,8-5+;;;;;;;;;;;;
InChIKeyFIFBVBJPPMKOKZ-FPUDQWBXSA-N
MW724.26 g/mol
LogP6.61
Rot. Bonds21

About bis(1-(2-aminopropoxy)propan-2-amine);(Z)-3-[2,2-bis[[(E)-3-aminoprop-2-enoxy]methyl]butoxy]prop-1-en-1-amine;methane

bis(1-(2-aminopropoxy)propan-2-amine);(Z)-3-[2,2-bis[[(E)-3-aminoprop-2-enoxy]methyl]butoxy]prop-1-en-1-amine;methane (PubChem CID 158039812) has the molecular formula C37H101N7O5 and a molecular weight of 724.26 g/mol. Its IUPAC name is bis(1-(2-aminopropoxy)propan-2-amine);(Z)-3-[2,2-bis[[(E)-3-aminoprop-2-enoxy]methyl]butoxy]prop-1-en-1-amine;methane.

Molecular Properties

Compound Namebis(1-(2-aminopropoxy)propan-2-amine);(Z)-3-[2,2-bis[[(E)-3-aminoprop-2-enoxy]methyl]butoxy]prop-1-en-1-amine;methane
PubChem CID158039812
Molecular FormulaC37H101N7O5
Molecular Weight724.26 g/mol
Exact Mass723.79
IUPAC Namebis(1-(2-aminopropoxy)propan-2-amine);(Z)-3-[2,2-bis[[(E)-3-aminoprop-2-enoxy]methyl]butoxy]prop-1-en-1-amine;methane
SMILESC.C.C.C.C.C.C.C.C.C.CC(N)COCC(C)N.CC(N)COCC(C)N.CCC(COC/C=C\N)(COC/C=C/N)COC/C=C/N
InChIInChI=1S/C15H29N3O3.2C6H16N2O.10CH4/c1-2-15(12-19-9-3-6-16,13-20-10-4-7-17)14-21-11-5-8-18;2*1-5(7)3-9-4-6(2)8;;;;;;;;;;/h3-8H,2,9-14,16-18H2,1H3;2*5-6H,3-4,7-8H2,1-2H3;10*1H4/b6-3-,7-4+,8-5+;;;;;;;;;;;;
InChIKeyFIFBVBJPPMKOKZ-FPUDQWBXSA-N
XLogP6.61
TPSA228.29 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500724.26
LogP ≤ 56.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-(2-aminopropoxy)propan-2-amine);(Z)-3-[2,2-bis[[(E)-3-aminoprop-2-enoxy]methyl]butoxy]prop-1-en-1-amine;methane?
The IUPAC name of bis(1-(2-aminopropoxy)propan-2-amine);(Z)-3-[2,2-bis[[(E)-3-aminoprop-2-enoxy]methyl]butoxy]prop-1-en-1-amine;methane (CID 158039812) is bis(1-(2-aminopropoxy)propan-2-amine);(Z)-3-[2,2-bis[[(E)-3-aminoprop-2-enoxy]methyl]butoxy]prop-1-en-1-amine;methane.
What is the SMILES notation for bis(1-(2-aminopropoxy)propan-2-amine);(Z)-3-[2,2-bis[[(E)-3-aminoprop-2-enoxy]methyl]butoxy]prop-1-en-1-amine;methane?
The canonical SMILES for bis(1-(2-aminopropoxy)propan-2-amine);(Z)-3-[2,2-bis[[(E)-3-aminoprop-2-enoxy]methyl]butoxy]prop-1-en-1-amine;methane is C.C.C.C.C.C.C.C.C.C.CC(N)COCC(C)N.CC(N)COCC(C)N.CCC(COC/C=C\N)(COC/C=C/N)COC/C=C/N.
What is the InChIKey of bis(1-(2-aminopropoxy)propan-2-amine);(Z)-3-[2,2-bis[[(E)-3-aminoprop-2-enoxy]methyl]butoxy]prop-1-en-1-amine;methane?
The InChIKey is FIFBVBJPPMKOKZ-FPUDQWBXSA-N. The full InChI is InChI=1S/C15H29N3O3.2C6H16N2O.10CH4/c1-2-15(12-19-9-3-6-16,13-20-10-4-7-17)14-21-11-5-8-18;2*1-5(7)3-9-4-6(2)8;;;;;;;;;;/h3-8H,2,9-14,16-18H2,1H3;2*5-6H,3-4,7-8H2,1-2H3;10*1H4/b6-3-,7-4+,8-5+;;;;;;;;;;;;.
What are the key properties of bis(1-(2-aminopropoxy)propan-2-amine);(Z)-3-[2,2-bis[[(E)-3-aminoprop-2-enoxy]methyl]butoxy]prop-1-en-1-amine;methane?
bis(1-(2-aminopropoxy)propan-2-amine);(Z)-3-[2,2-bis[[(E)-3-aminoprop-2-enoxy]methyl]butoxy]prop-1-en-1-amine;methane has a molecular weight of 724.26 g/mol, XLogP of 6.61, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2-aminopropoxy)propan-2-amine);(Z)-3-[2,2-bis[[(E)-3-aminoprop-2-enoxy]methyl]butoxy]prop-1-en-1-amine;methane is sourced from PubChem (CID 158039812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).