1,2-dimethyl-1-[(3Z,5Z)-2-methyl-3-prop-1-ynylhepta-3,5-dienyl]guanidine

C14H23N3 — CID 170067814

IUPAC1,2-dimethyl-1-[(3Z,5Z)-2-methyl-3-prop-1-ynylhepta-3,5-dienyl]guanidine
SMILESCC#C/C(=C\C=C/C)C(C)CN(C)/C(N)=N/C
InChIInChI=1S/C14H23N3/c1-6-8-10-13(9-7-2)12(3)11-17(5)14(15)16-4/h6,8,10,12H,11H2,1-5H3,(H2,15,16)/b8-6-,13-10+
InChIKeyIADLBKSKCITFLA-WLPHGBIISA-N
MW233.36 g/mol
LogP2.02
Rot. Bonds4

About 1,2-dimethyl-1-[(3Z,5Z)-2-methyl-3-prop-1-ynylhepta-3,5-dienyl]guanidine

1,2-dimethyl-1-[(3Z,5Z)-2-methyl-3-prop-1-ynylhepta-3,5-dienyl]guanidine (PubChem CID 170067814) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(3Z,5Z)-2-methyl-3-prop-1-ynylhepta-3,5-dienyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(3Z,5Z)-2-methyl-3-prop-1-ynylhepta-3,5-dienyl]guanidine
PubChem CID170067814
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name1,2-dimethyl-1-[(3Z,5Z)-2-methyl-3-prop-1-ynylhepta-3,5-dienyl]guanidine
SMILESCC#C/C(=C\C=C/C)C(C)CN(C)/C(N)=N/C
InChIInChI=1S/C14H23N3/c1-6-8-10-13(9-7-2)12(3)11-17(5)14(15)16-4/h6,8,10,12H,11H2,1-5H3,(H2,15,16)/b8-6-,13-10+
InChIKeyIADLBKSKCITFLA-WLPHGBIISA-N
XLogP2.02
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(3Z,5Z)-2-methyl-3-prop-1-ynylhepta-3,5-dienyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-[(3Z,5Z)-2-methyl-3-prop-1-ynylhepta-3,5-dienyl]guanidine (CID 170067814) is 1,2-dimethyl-1-[(3Z,5Z)-2-methyl-3-prop-1-ynylhepta-3,5-dienyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(3Z,5Z)-2-methyl-3-prop-1-ynylhepta-3,5-dienyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(3Z,5Z)-2-methyl-3-prop-1-ynylhepta-3,5-dienyl]guanidine is CC#C/C(=C\C=C/C)C(C)CN(C)/C(N)=N/C.
What is the InChIKey of 1,2-dimethyl-1-[(3Z,5Z)-2-methyl-3-prop-1-ynylhepta-3,5-dienyl]guanidine?
The InChIKey is IADLBKSKCITFLA-WLPHGBIISA-N. The full InChI is InChI=1S/C14H23N3/c1-6-8-10-13(9-7-2)12(3)11-17(5)14(15)16-4/h6,8,10,12H,11H2,1-5H3,(H2,15,16)/b8-6-,13-10+.
What are the key properties of 1,2-dimethyl-1-[(3Z,5Z)-2-methyl-3-prop-1-ynylhepta-3,5-dienyl]guanidine?
1,2-dimethyl-1-[(3Z,5Z)-2-methyl-3-prop-1-ynylhepta-3,5-dienyl]guanidine has a molecular weight of 233.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(3Z,5Z)-2-methyl-3-prop-1-ynylhepta-3,5-dienyl]guanidine is sourced from PubChem (CID 170067814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).