2-but-1-en-2-yl-1-ethyl-1-[(2E,4Z,6E)-4-ethylidene-5-methyl-7-[[(Z)-3-[[(E)-3-methyl-2-methylidenepent-3-enylidene]amino]prop-2-enyl]amino]hepta-2,6-dien-3-yl]-3-methylideneguanidine

C28H43N5 — CID 166806416

IUPAC2-but-1-en-2-yl-1-ethyl-1-[(2E,4Z,6E)-4-ethylidene-5-methyl-7-[[(Z)-3-[[(E)-3-methyl-2-methylidenepent-3-enylidene]amino]prop-2-enyl]amino]hepta-2,6-dien-3-yl]-3-methylideneguanidine
SMILESC=N/C(=N\C(=C)CC)N(CC)C(=C/C)/C(=C\C)C(C)/C=C/NC/C=C\N=C/C(=C)/C(C)=C/C
InChIInChI=1S/C28H43N5/c1-11-22(6)24(8)21-31-19-16-18-30-20-17-23(7)26(13-3)27(14-4)33(15-5)28(29-10)32-25(9)12-2/h11,13-14,16-17,19-21,23,30H,8-10,12,15,18H2,1-7H3/b19-16-,20-17+,22-11+,26-13-,27-14+,31-21+,32-28+
InChIKeyIALDKLMEVVDXLV-NGGCJEAPSA-N
MW449.69 g/mol
LogP6.99
Rot. Bonds13

About 2-but-1-en-2-yl-1-ethyl-1-[(2E,4Z,6E)-4-ethylidene-5-methyl-7-[[(Z)-3-[[(E)-3-methyl-2-methylidenepent-3-enylidene]amino]prop-2-enyl]amino]hepta-2,6-dien-3-yl]-3-methylideneguanidine

2-but-1-en-2-yl-1-ethyl-1-[(2E,4Z,6E)-4-ethylidene-5-methyl-7-[[(Z)-3-[[(E)-3-methyl-2-methylidenepent-3-enylidene]amino]prop-2-enyl]amino]hepta-2,6-dien-3-yl]-3-methylideneguanidine (PubChem CID 166806416) has the molecular formula C28H43N5 and a molecular weight of 449.69 g/mol. Its IUPAC name is 2-but-1-en-2-yl-1-ethyl-1-[(2E,4Z,6E)-4-ethylidene-5-methyl-7-[[(Z)-3-[[(E)-3-methyl-2-methylidenepent-3-enylidene]amino]prop-2-enyl]amino]hepta-2,6-dien-3-yl]-3-methylideneguanidine.

Molecular Properties

Compound Name2-but-1-en-2-yl-1-ethyl-1-[(2E,4Z,6E)-4-ethylidene-5-methyl-7-[[(Z)-3-[[(E)-3-methyl-2-methylidenepent-3-enylidene]amino]prop-2-enyl]amino]hepta-2,6-dien-3-yl]-3-methylideneguanidine
PubChem CID166806416
Molecular FormulaC28H43N5
Molecular Weight449.69 g/mol
Exact Mass449.35
IUPAC Name2-but-1-en-2-yl-1-ethyl-1-[(2E,4Z,6E)-4-ethylidene-5-methyl-7-[[(Z)-3-[[(E)-3-methyl-2-methylidenepent-3-enylidene]amino]prop-2-enyl]amino]hepta-2,6-dien-3-yl]-3-methylideneguanidine
SMILESC=N/C(=N\C(=C)CC)N(CC)C(=C/C)/C(=C\C)C(C)/C=C/NC/C=C\N=C/C(=C)/C(C)=C/C
InChIInChI=1S/C28H43N5/c1-11-22(6)24(8)21-31-19-16-18-30-20-17-23(7)26(13-3)27(14-4)33(15-5)28(29-10)32-25(9)12-2/h11,13-14,16-17,19-21,23,30H,8-10,12,15,18H2,1-7H3/b19-16-,20-17+,22-11+,26-13-,27-14+,31-21+,32-28+
InChIKeyIALDKLMEVVDXLV-NGGCJEAPSA-N
XLogP6.99
TPSA52.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.69
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-but-1-en-2-yl-1-ethyl-1-[(2E,4Z,6E)-4-ethylidene-5-methyl-7-[[(Z)-3-[[(E)-3-methyl-2-methylidenepent-3-enylidene]amino]prop-2-enyl]amino]hepta-2,6-dien-3-yl]-3-methylideneguanidine?
The IUPAC name of 2-but-1-en-2-yl-1-ethyl-1-[(2E,4Z,6E)-4-ethylidene-5-methyl-7-[[(Z)-3-[[(E)-3-methyl-2-methylidenepent-3-enylidene]amino]prop-2-enyl]amino]hepta-2,6-dien-3-yl]-3-methylideneguanidine (CID 166806416) is 2-but-1-en-2-yl-1-ethyl-1-[(2E,4Z,6E)-4-ethylidene-5-methyl-7-[[(Z)-3-[[(E)-3-methyl-2-methylidenepent-3-enylidene]amino]prop-2-enyl]amino]hepta-2,6-dien-3-yl]-3-methylideneguanidine.
What is the SMILES notation for 2-but-1-en-2-yl-1-ethyl-1-[(2E,4Z,6E)-4-ethylidene-5-methyl-7-[[(Z)-3-[[(E)-3-methyl-2-methylidenepent-3-enylidene]amino]prop-2-enyl]amino]hepta-2,6-dien-3-yl]-3-methylideneguanidine?
The canonical SMILES for 2-but-1-en-2-yl-1-ethyl-1-[(2E,4Z,6E)-4-ethylidene-5-methyl-7-[[(Z)-3-[[(E)-3-methyl-2-methylidenepent-3-enylidene]amino]prop-2-enyl]amino]hepta-2,6-dien-3-yl]-3-methylideneguanidine is C=N/C(=N\C(=C)CC)N(CC)C(=C/C)/C(=C\C)C(C)/C=C/NC/C=C\N=C/C(=C)/C(C)=C/C.
What is the InChIKey of 2-but-1-en-2-yl-1-ethyl-1-[(2E,4Z,6E)-4-ethylidene-5-methyl-7-[[(Z)-3-[[(E)-3-methyl-2-methylidenepent-3-enylidene]amino]prop-2-enyl]amino]hepta-2,6-dien-3-yl]-3-methylideneguanidine?
The InChIKey is IALDKLMEVVDXLV-NGGCJEAPSA-N. The full InChI is InChI=1S/C28H43N5/c1-11-22(6)24(8)21-31-19-16-18-30-20-17-23(7)26(13-3)27(14-4)33(15-5)28(29-10)32-25(9)12-2/h11,13-14,16-17,19-21,23,30H,8-10,12,15,18H2,1-7H3/b19-16-,20-17+,22-11+,26-13-,27-14+,31-21+,32-28+.
What are the key properties of 2-but-1-en-2-yl-1-ethyl-1-[(2E,4Z,6E)-4-ethylidene-5-methyl-7-[[(Z)-3-[[(E)-3-methyl-2-methylidenepent-3-enylidene]amino]prop-2-enyl]amino]hepta-2,6-dien-3-yl]-3-methylideneguanidine?
2-but-1-en-2-yl-1-ethyl-1-[(2E,4Z,6E)-4-ethylidene-5-methyl-7-[[(Z)-3-[[(E)-3-methyl-2-methylidenepent-3-enylidene]amino]prop-2-enyl]amino]hepta-2,6-dien-3-yl]-3-methylideneguanidine has a molecular weight of 449.69 g/mol, XLogP of 6.99, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-en-2-yl-1-ethyl-1-[(2E,4Z,6E)-4-ethylidene-5-methyl-7-[[(Z)-3-[[(E)-3-methyl-2-methylidenepent-3-enylidene]amino]prop-2-enyl]amino]hepta-2,6-dien-3-yl]-3-methylideneguanidine is sourced from PubChem (CID 166806416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).