1,1,3,3-tetrakis(2,4,4-trimethylpentan-2-yl)guanidine

C33H69N3 — CID 121302597

IUPAC1,1,3,3-tetrakis(2,4,4-trimethylpentan-2-yl)guanidine
SMILES[H]N=C(N(C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C)N(C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C
InChIInChI=1S/C33H69N3/c1-26(2,3)21-30(13,14)35(31(15,16)22-27(4,5)6)25(34)36(32(17,18)23-28(7,8)9)33(19,20)24-29(10,11)12/h34H,21-24H2,1-20H3
InChIKeyZFOGBBQQVBKAAQ-UHFFFAOYSA-N
MW507.94 g/mol
LogP10.38
Rot. Bonds8

About 1,1,3,3-tetrakis(2,4,4-trimethylpentan-2-yl)guanidine

1,1,3,3-tetrakis(2,4,4-trimethylpentan-2-yl)guanidine (PubChem CID 121302597) has the molecular formula C33H69N3 and a molecular weight of 507.94 g/mol. Its IUPAC name is 1,1,3,3-tetrakis(2,4,4-trimethylpentan-2-yl)guanidine.

Molecular Properties

Compound Name1,1,3,3-tetrakis(2,4,4-trimethylpentan-2-yl)guanidine
PubChem CID121302597
Molecular FormulaC33H69N3
Molecular Weight507.94 g/mol
Exact Mass507.55
IUPAC Name1,1,3,3-tetrakis(2,4,4-trimethylpentan-2-yl)guanidine
SMILES[H]N=C(N(C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C)N(C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C
InChIInChI=1S/C33H69N3/c1-26(2,3)21-30(13,14)35(31(15,16)22-27(4,5)6)25(34)36(32(17,18)23-28(7,8)9)33(19,20)24-29(10,11)12/h34H,21-24H2,1-20H3
InChIKeyZFOGBBQQVBKAAQ-UHFFFAOYSA-N
XLogP10.38
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.94
LogP ≤ 510.38
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'}

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Related Compounds

1,1,3,3-tetratert-butylguanidine
CID 121302600
2-methyl-N,N-bis(2,4,4-trimethylpentan-2-yl)prop-2-enamide
CID 87205211
3,3,5,5-tetramethylhexan-2-imine
CID 139333872
N,2-dimethyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-enamide
CID 87313202
N-(3,3-dimethylbutan-2-yl)-N,2,4,4-tetramethylpentan-2-amine
CID 91229612
2,2,4,4,6,6-hexamethylheptane
CID 2795065
N,2-dimethyl-N-(2,4,4-trimethylpentan-2-yl)propane-2-sulfonamide
CID 153298879
2,2,3,3-tetrafluoro-5,5-dimethylhexane
CID 88592335
3,3-diamino-5,5-dimethylhexan-1-ol
CID 140837864
2-methylpropane-2-thiol;propan-2-imine
CID 164871424
2,2,4,4,6,6-hexamethylheptane;molecular hydrogen
CID 167544338
2-bromo-2,4,4-trimethylpentane
CID 11435470

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetrakis(2,4,4-trimethylpentan-2-yl)guanidine?
The IUPAC name of 1,1,3,3-tetrakis(2,4,4-trimethylpentan-2-yl)guanidine (CID 121302597) is 1,1,3,3-tetrakis(2,4,4-trimethylpentan-2-yl)guanidine.
What is the SMILES notation for 1,1,3,3-tetrakis(2,4,4-trimethylpentan-2-yl)guanidine?
The canonical SMILES for 1,1,3,3-tetrakis(2,4,4-trimethylpentan-2-yl)guanidine is [H]N=C(N(C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C)N(C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C.
What is the InChIKey of 1,1,3,3-tetrakis(2,4,4-trimethylpentan-2-yl)guanidine?
The InChIKey is ZFOGBBQQVBKAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H69N3/c1-26(2,3)21-30(13,14)35(31(15,16)22-27(4,5)6)25(34)36(32(17,18)23-28(7,8)9)33(19,20)24-29(10,11)12/h34H,21-24H2,1-20H3.
What are the key properties of 1,1,3,3-tetrakis(2,4,4-trimethylpentan-2-yl)guanidine?
1,1,3,3-tetrakis(2,4,4-trimethylpentan-2-yl)guanidine has a molecular weight of 507.94 g/mol, XLogP of 10.38, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetrakis(2,4,4-trimethylpentan-2-yl)guanidine is sourced from PubChem (CID 121302597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).