N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide

C25H30N2 — CID 177191969

IUPACN-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide
SMILESC#C/C(=N\C=C/C(=C)/C(C#CC)=C/C=C\C)N/C(=C/C(=C)C(C)C)C(=C)C
InChIInChI=1S/C25H30N2/c1-10-13-15-23(14-11-2)21(8)16-17-26-25(12-3)27-24(20(6)7)18-22(9)19(4)5/h3,10,13,15-19H,6,8-9H2,1-2,4-5,7H3,(H,26,27)/b13-10-,17-16-,23-15+,24-18+
InChIKeyPTUFDANXGHSCBC-DPWNQMRQSA-N
MW358.53 g/mol
LogP5.88
Rot. Bonds8

About N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide

N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide (PubChem CID 177191969) has the molecular formula C25H30N2 and a molecular weight of 358.53 g/mol. Its IUPAC name is N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide.

Molecular Properties

Compound NameN-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide
PubChem CID177191969
Molecular FormulaC25H30N2
Molecular Weight358.53 g/mol
Exact Mass358.24
IUPAC NameN-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide
SMILESC#C/C(=N\C=C/C(=C)/C(C#CC)=C/C=C\C)N/C(=C/C(=C)C(C)C)C(=C)C
InChIInChI=1S/C25H30N2/c1-10-13-15-23(14-11-2)21(8)16-17-26-25(12-3)27-24(20(6)7)18-22(9)19(4)5/h3,10,13,15-19H,6,8-9H2,1-2,4-5,7H3,(H,26,27)/b13-10-,17-16-,23-15+,24-18+
InChIKeyPTUFDANXGHSCBC-DPWNQMRQSA-N
XLogP5.88
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3E,5Z)-2-methyl-N-(methylideneamino)hepta-1,3,5-trien-3-amine
CID 88960569
ethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine
CID 176939659
(Z)-7-methyl-3,6-dimethylideneoct-4-en-1-yne
CID 145388588
(3E)-N,6-dimethyl-5-methylidene-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-amine
CID 134267284
(2Z,4Z)-7-methyl-6-methylideneocta-2,4-dien-2-amine
CID 90277185
1-but-1-en-3-yn-2-yl-4-[(2Z,4E,6E,8Z)-4-ethylidene-6-methyldeca-2,6,8-trien-5-yl]piperazine
CID 144819208
N'-hexa-2,4-dien-3-ylsulfonyl-2-methyl-N-(2-methylhepta-1,3,5-trien-3-yl)prop-2-enimidamide
CID 123998603
ethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane
CID 176939648
3-ethenyl-6-methyl-5-methylidenehepta-1,3-diene
CID 143522614
ethane;(3Z,5Z)-3-propan-2-ylhepta-1,3,5-triene
CID 142182203
N-[(Z)-but-2-en-2-yl]-3-methyl-2-methylidenebutan-1-imine
CID 134226025
ethane;3-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]propanenitrile
CID 176939643

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide?
The IUPAC name of N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide (CID 177191969) is N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide.
What is the SMILES notation for N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide?
The canonical SMILES for N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide is C#C/C(=N\C=C/C(=C)/C(C#CC)=C/C=C\C)N/C(=C/C(=C)C(C)C)C(=C)C.
What is the InChIKey of N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide?
The InChIKey is PTUFDANXGHSCBC-DPWNQMRQSA-N. The full InChI is InChI=1S/C25H30N2/c1-10-13-15-23(14-11-2)21(8)16-17-26-25(12-3)27-24(20(6)7)18-22(9)19(4)5/h3,10,13,15-19H,6,8-9H2,1-2,4-5,7H3,(H,26,27)/b13-10-,17-16-,23-15+,24-18+.
What are the key properties of N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide?
N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide has a molecular weight of 358.53 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide is sourced from PubChem (CID 177191969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).