2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea

C31H71N5O — CID 159966773

IUPAC2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea
SMILESCC(C)/N=C(\N)NC(C)C.CC(C)CCC(C)C.CC(C)CCCC(C)C.CC(C)NC(=O)NC(C)C
InChIInChI=1S/C9H20.C8H18.C7H17N3.C7H16N2O/c1-8(2)6-5-7-9(3)4;1-7(2)5-6-8(3)4;1-5(2)9-7(8)10-6(3)4;1-5(2)8-7(10)9-6(3)4/h8-9H,5-7H2,1-4H3;7-8H,5-6H2,1-4H3;5-6H,1-4H3,(H3,8,9,10);5-6H,1-4H3,(H2,8,9,10)
InChIKeyOEANUHSWLKJVTO-UHFFFAOYSA-N
MW529.94 g/mol
LogP8.36
Rot. Bonds11

About 2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea

2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea (PubChem CID 159966773) has the molecular formula C31H71N5O and a molecular weight of 529.94 g/mol. Its IUPAC name is 2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea.

Molecular Properties

Compound Name2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea
PubChem CID159966773
Molecular FormulaC31H71N5O
Molecular Weight529.94 g/mol
Exact Mass529.57
IUPAC Name2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea
SMILESCC(C)/N=C(\N)NC(C)C.CC(C)CCC(C)C.CC(C)CCCC(C)C.CC(C)NC(=O)NC(C)C
InChIInChI=1S/C9H20.C8H18.C7H17N3.C7H16N2O/c1-8(2)6-5-7-9(3)4;1-7(2)5-6-8(3)4;1-5(2)9-7(8)10-6(3)4;1-5(2)8-7(10)9-6(3)4/h8-9H,5-7H2,1-4H3;7-8H,5-6H2,1-4H3;5-6H,1-4H3,(H3,8,9,10);5-6H,1-4H3,(H2,8,9,10)
InChIKeyOEANUHSWLKJVTO-UHFFFAOYSA-N
XLogP8.36
TPSA91.54 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.94
LogP ≤ 58.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

2-amino-N-(6-methylheptan-2-yl)acetamide
CID 60718868
2-(4-hydroxybutan-2-yl)-1-propan-2-ylguanidine
CID 83177574
ethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate
CID 62362250
2-[[amino-(propan-2-ylamino)methylidene]amino]-N-ethylpropanamide
CID 62364023
(2S)-2-amino-N,6-dimethylheptanamide
CID 166554166
1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea
CID 97014465
1-[4-[1-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]-7-(tert-butylamino)-6-methylheptan-2-yl]-3-propan-2-ylurea
CID 139459336
(2S)-5-amino-2-(6-methylheptan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61471308
5-methyl-2-(3-methylbutyl)-N-propan-2-ylhexanamide
CID 135274634
1-propan-2-yl-2-(1-sulfanylpropyl)guanidine
CID 21150356
3-(6-methylheptan-2-ylamino)-3-oxopropanoic acid
CID 62229876
2-(2-methylpentan-3-yl)-1-propan-2-ylguanidine
CID 62361572

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea?
The IUPAC name of 2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea (CID 159966773) is 2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea.
What is the SMILES notation for 2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea?
The canonical SMILES for 2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea is CC(C)/N=C(\N)NC(C)C.CC(C)CCC(C)C.CC(C)CCCC(C)C.CC(C)NC(=O)NC(C)C.
What is the InChIKey of 2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea?
The InChIKey is OEANUHSWLKJVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20.C8H18.C7H17N3.C7H16N2O/c1-8(2)6-5-7-9(3)4;1-7(2)5-6-8(3)4;1-5(2)9-7(8)10-6(3)4;1-5(2)8-7(10)9-6(3)4/h8-9H,5-7H2,1-4H3;7-8H,5-6H2,1-4H3;5-6H,1-4H3,(H3,8,9,10);5-6H,1-4H3,(H2,8,9,10).
What are the key properties of 2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea?
2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea has a molecular weight of 529.94 g/mol, XLogP of 8.36, 11 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea is sourced from PubChem (CID 159966773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).