(2Z,6Z,8E)-N'-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]-(methylamino)methyl]-10-hex-5-en-2-yl-N,4,8-trimethyl-N-[1-[[(Z)-2-methyl-3-methylphosphanylpent-3-enyl]-propylamino]propan-2-yl]undeca-2,6,8-triene-1,11-diamine

C41H79N6P — CID 155070652

IUPAC(2Z,6Z,8E)-N'-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]-(methylamino)methyl]-10-hex-5-en-2-yl-N,4,8-trimethyl-N-[1-[[(Z)-2-methyl-3-methylphosphanylpent-3-enyl]-propylamino]propan-2-yl]undeca-2,6,8-triene-1,11-diamine
SMILESC=CCCC(C)C(/C=C(C)/C=C\CC(C)/C=C\CN(C)C(C)CN(CCC)CC(C)/C(=C/C)PC)CNC(NC)[C@@H]1CCCN1CCN
InChIInChI=1S/C41H79N6P/c1-12-15-22-35(6)38(30-44-41(43-9)39-23-18-27-47(39)28-24-42)29-34(5)20-16-19-33(4)21-17-26-45(10)37(8)32-46(25-13-2)31-36(7)40(14-3)48-11/h12,14,16-17,20-21,29,33,35-39,41,43-44,48H,1,13,15,18-19,22-28,30-32,42H2,2-11H3/b20-16-,21-17-,34-29+,40-14-/t33?,35?,36?,37?,38?,39-,41?/m0/s1
InChIKeyQJWJAGXLEXKJMP-APOOIRIQSA-N
MW687.10 g/mol
LogP7.73
Rot. Bonds27

About (2Z,6Z,8E)-N'-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]-(methylamino)methyl]-10-hex-5-en-2-yl-N,4,8-trimethyl-N-[1-[[(Z)-2-methyl-3-methylphosphanylpent-3-enyl]-propylamino]propan-2-yl]undeca-2,6,8-triene-1,11-diamine

(2Z,6Z,8E)-N'-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]-(methylamino)methyl]-10-hex-5-en-2-yl-N,4,8-trimethyl-N-[1-[[(Z)-2-methyl-3-methylphosphanylpent-3-enyl]-propylamino]propan-2-yl]undeca-2,6,8-triene-1,11-diamine (PubChem CID 155070652) has the molecular formula C41H79N6P and a molecular weight of 687.10 g/mol. Its IUPAC name is (2Z,6Z,8E)-N'-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]-(methylamino)methyl]-10-hex-5-en-2-yl-N,4,8-trimethyl-N-[1-[[(Z)-2-methyl-3-methylphosphanylpent-3-enyl]-propylamino]propan-2-yl]undeca-2,6,8-triene-1,11-diamine.

Molecular Properties

Compound Name(2Z,6Z,8E)-N'-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]-(methylamino)methyl]-10-hex-5-en-2-yl-N,4,8-trimethyl-N-[1-[[(Z)-2-methyl-3-methylphosphanylpent-3-enyl]-propylamino]propan-2-yl]undeca-2,6,8-triene-1,11-diamine
PubChem CID155070652
Molecular FormulaC41H79N6P
Molecular Weight687.10 g/mol
Exact Mass686.61
IUPAC Name(2Z,6Z,8E)-N'-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]-(methylamino)methyl]-10-hex-5-en-2-yl-N,4,8-trimethyl-N-[1-[[(Z)-2-methyl-3-methylphosphanylpent-3-enyl]-propylamino]propan-2-yl]undeca-2,6,8-triene-1,11-diamine
SMILESC=CCCC(C)C(/C=C(C)/C=C\CC(C)/C=C\CN(C)C(C)CN(CCC)CC(C)/C(=C/C)PC)CNC(NC)[C@@H]1CCCN1CCN
InChIInChI=1S/C41H79N6P/c1-12-15-22-35(6)38(30-44-41(43-9)39-23-18-27-47(39)28-24-42)29-34(5)20-16-19-33(4)21-17-26-45(10)37(8)32-46(25-13-2)31-36(7)40(14-3)48-11/h12,14,16-17,20-21,29,33,35-39,41,43-44,48H,1,13,15,18-19,22-28,30-32,42H2,2-11H3/b20-16-,21-17-,34-29+,40-14-/t33?,35?,36?,37?,38?,39-,41?/m0/s1
InChIKeyQJWJAGXLEXKJMP-APOOIRIQSA-N
XLogP7.73
TPSA59.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.10
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,6Z,8E)-N'-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]-(methylamino)methyl]-10-hex-5-en-2-yl-N,4,8-trimethyl-N-[1-[[(Z)-2-methyl-3-methylphosphanylpent-3-enyl]-propylamino]propan-2-yl]undeca-2,6,8-triene-1,11-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,6Z,8E)-N'-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]-(methylamino)methyl]-10-hex-5-en-2-yl-N,4,8-trimethyl-N-[1-[[(Z)-2-methyl-3-methylphosphanylpent-3-enyl]-propylamino]propan-2-yl]undeca-2,6,8-triene-1,11-diamine?
The IUPAC name of (2Z,6Z,8E)-N'-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]-(methylamino)methyl]-10-hex-5-en-2-yl-N,4,8-trimethyl-N-[1-[[(Z)-2-methyl-3-methylphosphanylpent-3-enyl]-propylamino]propan-2-yl]undeca-2,6,8-triene-1,11-diamine (CID 155070652) is (2Z,6Z,8E)-N'-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]-(methylamino)methyl]-10-hex-5-en-2-yl-N,4,8-trimethyl-N-[1-[[(Z)-2-methyl-3-methylphosphanylpent-3-enyl]-propylamino]propan-2-yl]undeca-2,6,8-triene-1,11-diamine.
What is the SMILES notation for (2Z,6Z,8E)-N'-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]-(methylamino)methyl]-10-hex-5-en-2-yl-N,4,8-trimethyl-N-[1-[[(Z)-2-methyl-3-methylphosphanylpent-3-enyl]-propylamino]propan-2-yl]undeca-2,6,8-triene-1,11-diamine?
The canonical SMILES for (2Z,6Z,8E)-N'-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]-(methylamino)methyl]-10-hex-5-en-2-yl-N,4,8-trimethyl-N-[1-[[(Z)-2-methyl-3-methylphosphanylpent-3-enyl]-propylamino]propan-2-yl]undeca-2,6,8-triene-1,11-diamine is C=CCCC(C)C(/C=C(C)/C=C\CC(C)/C=C\CN(C)C(C)CN(CCC)CC(C)/C(=C/C)PC)CNC(NC)[C@@H]1CCCN1CCN.
What is the InChIKey of (2Z,6Z,8E)-N'-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]-(methylamino)methyl]-10-hex-5-en-2-yl-N,4,8-trimethyl-N-[1-[[(Z)-2-methyl-3-methylphosphanylpent-3-enyl]-propylamino]propan-2-yl]undeca-2,6,8-triene-1,11-diamine?
The InChIKey is QJWJAGXLEXKJMP-APOOIRIQSA-N. The full InChI is InChI=1S/C41H79N6P/c1-12-15-22-35(6)38(30-44-41(43-9)39-23-18-27-47(39)28-24-42)29-34(5)20-16-19-33(4)21-17-26-45(10)37(8)32-46(25-13-2)31-36(7)40(14-3)48-11/h12,14,16-17,20-21,29,33,35-39,41,43-44,48H,1,13,15,18-19,22-28,30-32,42H2,2-11H3/b20-16-,21-17-,34-29+,40-14-/t33?,35?,36?,37?,38?,39-,41?/m0/s1.
What are the key properties of (2Z,6Z,8E)-N'-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]-(methylamino)methyl]-10-hex-5-en-2-yl-N,4,8-trimethyl-N-[1-[[(Z)-2-methyl-3-methylphosphanylpent-3-enyl]-propylamino]propan-2-yl]undeca-2,6,8-triene-1,11-diamine?
(2Z,6Z,8E)-N'-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]-(methylamino)methyl]-10-hex-5-en-2-yl-N,4,8-trimethyl-N-[1-[[(Z)-2-methyl-3-methylphosphanylpent-3-enyl]-propylamino]propan-2-yl]undeca-2,6,8-triene-1,11-diamine has a molecular weight of 687.10 g/mol, XLogP of 7.73, 27 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z,8E)-N'-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]-(methylamino)methyl]-10-hex-5-en-2-yl-N,4,8-trimethyl-N-[1-[[(Z)-2-methyl-3-methylphosphanylpent-3-enyl]-propylamino]propan-2-yl]undeca-2,6,8-triene-1,11-diamine is sourced from PubChem (CID 155070652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).