N'-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-N,N'-bis(3-methylbut-2-enyl)butane-1,4-diamine

C29H52N2 — CID 56834630

IUPACN'-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-N,N'-bis(3-methylbut-2-enyl)butane-1,4-diamine
SMILESCC(C)=CCNCCCCN(CC=C(C)C)C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C29H52N2/c1-23(2)14-19-30-18-9-10-20-31(21-15-24(3)4)22-26-25(5)12-13-27-28(6,7)16-11-17-29(26,27)8/h12,14-15,26-27,30H,9-11,13,16-22H2,1-8H3/t26-,27-,29+/m0/s1
InChIKeyXCLQLVOVBWDWOP-HPUNYJORSA-N
MW428.75 g/mol
LogP7.39
Rot. Bonds11

About N'-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-N,N'-bis(3-methylbut-2-enyl)butane-1,4-diamine

N'-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-N,N'-bis(3-methylbut-2-enyl)butane-1,4-diamine (PubChem CID 56834630) has the molecular formula C29H52N2 and a molecular weight of 428.75 g/mol. Its IUPAC name is N'-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-N,N'-bis(3-methylbut-2-enyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-N,N'-bis(3-methylbut-2-enyl)butane-1,4-diamine
PubChem CID56834630
Molecular FormulaC29H52N2
Molecular Weight428.75 g/mol
Exact Mass428.41
IUPAC NameN'-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-N,N'-bis(3-methylbut-2-enyl)butane-1,4-diamine
SMILESCC(C)=CCNCCCCN(CC=C(C)C)C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C29H52N2/c1-23(2)14-19-30-18-9-10-20-31(21-15-24(3)4)22-26-25(5)12-13-27-28(6,7)16-11-17-29(26,27)8/h12,14-15,26-27,30H,9-11,13,16-22H2,1-8H3/t26-,27-,29+/m0/s1
InChIKeyXCLQLVOVBWDWOP-HPUNYJORSA-N
XLogP7.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.75
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-N,N'-bis(3-methylbut-2-enyl)butane-1,4-diamine?
The IUPAC name of N'-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-N,N'-bis(3-methylbut-2-enyl)butane-1,4-diamine (CID 56834630) is N'-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-N,N'-bis(3-methylbut-2-enyl)butane-1,4-diamine.
What is the SMILES notation for N'-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-N,N'-bis(3-methylbut-2-enyl)butane-1,4-diamine?
The canonical SMILES for N'-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-N,N'-bis(3-methylbut-2-enyl)butane-1,4-diamine is CC(C)=CCNCCCCN(CC=C(C)C)C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of N'-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-N,N'-bis(3-methylbut-2-enyl)butane-1,4-diamine?
The InChIKey is XCLQLVOVBWDWOP-HPUNYJORSA-N. The full InChI is InChI=1S/C29H52N2/c1-23(2)14-19-30-18-9-10-20-31(21-15-24(3)4)22-26-25(5)12-13-27-28(6,7)16-11-17-29(26,27)8/h12,14-15,26-27,30H,9-11,13,16-22H2,1-8H3/t26-,27-,29+/m0/s1.
What are the key properties of N'-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-N,N'-bis(3-methylbut-2-enyl)butane-1,4-diamine?
N'-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-N,N'-bis(3-methylbut-2-enyl)butane-1,4-diamine has a molecular weight of 428.75 g/mol, XLogP of 7.39, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-N,N'-bis(3-methylbut-2-enyl)butane-1,4-diamine is sourced from PubChem (CID 56834630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).