3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide

C35H60N6 — CID 134270611

IUPAC3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide
SMILESC=C(CC)NCC/C(=N\C)NC(C)C/C=C\C(C#CC/C=C(/C=C\C/N=C(\C)CN(CCC)CNC)CCC)=C/C
InChIInChI=1S/C35H60N6/c1-10-18-34(23-17-25-38-32(7)28-41(27-11-2)29-36-8)21-15-14-20-33(13-4)22-16-19-31(6)40-35(37-9)24-26-39-30(5)12-3/h13,16-17,21-23,31,36,39H,5,10-12,15,18-19,24-29H2,1-4,6-9H3,(H,37,40)/b22-16-,23-17-,33-13-,34-21+,38-32+
InChIKeyKEEDRWKFKRYEFZ-YKHAYROISA-N
MW564.91 g/mol
LogP6.81
Rot. Bonds21

About 3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide

3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide (PubChem CID 134270611) has the molecular formula C35H60N6 and a molecular weight of 564.91 g/mol. Its IUPAC name is 3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide.

Molecular Properties

Compound Name3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide
PubChem CID134270611
Molecular FormulaC35H60N6
Molecular Weight564.91 g/mol
Exact Mass564.49
IUPAC Name3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide
SMILESC=C(CC)NCC/C(=N\C)NC(C)C/C=C\C(C#CC/C=C(/C=C\C/N=C(\C)CN(CCC)CNC)CCC)=C/C
InChIInChI=1S/C35H60N6/c1-10-18-34(23-17-25-38-32(7)28-41(27-11-2)29-36-8)21-15-14-20-33(13-4)22-16-19-31(6)40-35(37-9)24-26-39-30(5)12-3/h13,16-17,21-23,31,36,39H,5,10-12,15,18-19,24-29H2,1-4,6-9H3,(H,37,40)/b22-16-,23-17-,33-13-,34-21+,38-32+
InChIKeyKEEDRWKFKRYEFZ-YKHAYROISA-N
XLogP6.81
TPSA64.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.91
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide with MolForge

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Related Compounds

acetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine
CID 143342325
(2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene
CID 143342903
(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane
CID 143346807
N'-(3-aminopent-1-en-4-yn-2-yl)-N-[2-[[(E)-3-(4-ethyl-2-methyl-3H-pyrrol-5-yl)-2-methylprop-2-enyl]amino]prop-2-enyl]-N-methylethanimidamide
CID 143343417
(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine
CID 143346808

Frequently Asked Questions

What is the IUPAC name of 3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide?
The IUPAC name of 3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide (CID 134270611) is 3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide.
What is the SMILES notation for 3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide?
The canonical SMILES for 3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide is C=C(CC)NCC/C(=N\C)NC(C)C/C=C\C(C#CC/C=C(/C=C\C/N=C(\C)CN(CCC)CNC)CCC)=C/C.
What is the InChIKey of 3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide?
The InChIKey is KEEDRWKFKRYEFZ-YKHAYROISA-N. The full InChI is InChI=1S/C35H60N6/c1-10-18-34(23-17-25-38-32(7)28-41(27-11-2)29-36-8)21-15-14-20-33(13-4)22-16-19-31(6)40-35(37-9)24-26-39-30(5)12-3/h13,16-17,21-23,31,36,39H,5,10-12,15,18-19,24-29H2,1-4,6-9H3,(H,37,40)/b22-16-,23-17-,33-13-,34-21+,38-32+.
What are the key properties of 3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide?
3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide has a molecular weight of 564.91 g/mol, XLogP of 6.81, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide is sourced from PubChem (CID 134270611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).