1-[[(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylidene]amino]-2,3-di(propan-2-yl)guanidine;hydroiodide

C24H29Cl2IN4 — CID 21417067

IUPAC1-[[(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylidene]amino]-2,3-di(propan-2-yl)guanidine;hydroiodide
SMILESCC(C)/N=C(/NN=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccc(Cl)cc1)NC(C)C.I
InChIInChI=1S/C24H28Cl2N4.HI/c1-17(2)27-24(28-18(3)4)30-29-23(15-9-19-5-11-21(25)12-6-19)16-10-20-7-13-22(26)14-8-20;/h5-18H,1-4H3,(H2,27,28,30);1H/b15-9+,16-10+;
InChIKeyOPUSRFFNXDQGNS-XETSTSIRSA-N
MW571.33 g/mol
LogP7.05
Rot. Bonds7

About 1-[[(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylidene]amino]-2,3-di(propan-2-yl)guanidine;hydroiodide

1-[[(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylidene]amino]-2,3-di(propan-2-yl)guanidine;hydroiodide (PubChem CID 21417067) has the molecular formula C24H29Cl2IN4 and a molecular weight of 571.33 g/mol. Its IUPAC name is 1-[[(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylidene]amino]-2,3-di(propan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylidene]amino]-2,3-di(propan-2-yl)guanidine;hydroiodide
PubChem CID21417067
Molecular FormulaC24H29Cl2IN4
Molecular Weight571.33 g/mol
Exact Mass570.08
IUPAC Name1-[[(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylidene]amino]-2,3-di(propan-2-yl)guanidine;hydroiodide
SMILESCC(C)/N=C(/NN=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccc(Cl)cc1)NC(C)C.I
InChIInChI=1S/C24H28Cl2N4.HI/c1-17(2)27-24(28-18(3)4)30-29-23(15-9-19-5-11-21(25)12-6-19)16-10-20-7-13-22(26)14-8-20;/h5-18H,1-4H3,(H2,27,28,30);1H/b15-9+,16-10+;
InChIKeyOPUSRFFNXDQGNS-XETSTSIRSA-N
XLogP7.05
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.33
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylideneamino]-2-methylguanidine
CID 131710865
(E)-3-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)prop-2-enamide
CID 806243
N-[[(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylidene]amino]-5-methyl-4,5-dihydro-1H-imidazol-2-amine
CID 21417097
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 19176841
1-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]-3-(2-methylpropyl)thiourea
CID 5385465
N-[1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylideneamino]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrobromide
CID 88820107
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516106
(E)-4-(4-chlorophenyl)but-3-en-2-ol
CID 11019514
[(E)-3-(4-chlorophenyl)-1-methoxyprop-2-enylidene]chromium
CID 135076224
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
propan-2-yl 3-(4-chlorophenyl)prop-2-enoate
CID 2755677
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 17197560

Frequently Asked Questions

What is the IUPAC name of 1-[[(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylidene]amino]-2,3-di(propan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylidene]amino]-2,3-di(propan-2-yl)guanidine;hydroiodide (CID 21417067) is 1-[[(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylidene]amino]-2,3-di(propan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylidene]amino]-2,3-di(propan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylidene]amino]-2,3-di(propan-2-yl)guanidine;hydroiodide is CC(C)/N=C(/NN=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccc(Cl)cc1)NC(C)C.I.
What is the InChIKey of 1-[[(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylidene]amino]-2,3-di(propan-2-yl)guanidine;hydroiodide?
The InChIKey is OPUSRFFNXDQGNS-XETSTSIRSA-N. The full InChI is InChI=1S/C24H28Cl2N4.HI/c1-17(2)27-24(28-18(3)4)30-29-23(15-9-19-5-11-21(25)12-6-19)16-10-20-7-13-22(26)14-8-20;/h5-18H,1-4H3,(H2,27,28,30);1H/b15-9+,16-10+;.
What are the key properties of 1-[[(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylidene]amino]-2,3-di(propan-2-yl)guanidine;hydroiodide?
1-[[(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylidene]amino]-2,3-di(propan-2-yl)guanidine;hydroiodide has a molecular weight of 571.33 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1E,4E)-1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylidene]amino]-2,3-di(propan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 21417067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).