4-[[4,4-bis(butan-2-ylamino)cyclohexa-1,5-dien-1-yl]methyl]-1-N,1-N'-di(butan-2-yl)cyclohexa-2,4-diene-1,1-diamine

C29H52N4 — CID 140513402

IUPAC4-[[4,4-bis(butan-2-ylamino)cyclohexa-1,5-dien-1-yl]methyl]-1-N,1-N'-di(butan-2-yl)cyclohexa-2,4-diene-1,1-diamine
SMILESCCC(C)NC1(NC(C)CC)C=CC(CC2=CCC(NC(C)CC)(NC(C)CC)C=C2)=CC1
InChIInChI=1S/C29H52N4/c1-9-22(5)30-28(31-23(6)10-2)17-13-26(14-18-28)21-27-15-19-29(20-16-27,32-24(7)11-3)33-25(8)12-4/h13-17,19,22-25,30-33H,9-12,18,20-21H2,1-8H3
InChIKeyVSCJKWJOTVWPHM-UHFFFAOYSA-N
MW456.76 g/mol
LogP6.09
Rot. Bonds14

About 4-[[4,4-bis(butan-2-ylamino)cyclohexa-1,5-dien-1-yl]methyl]-1-N,1-N'-di(butan-2-yl)cyclohexa-2,4-diene-1,1-diamine

4-[[4,4-bis(butan-2-ylamino)cyclohexa-1,5-dien-1-yl]methyl]-1-N,1-N'-di(butan-2-yl)cyclohexa-2,4-diene-1,1-diamine (PubChem CID 140513402) has the molecular formula C29H52N4 and a molecular weight of 456.76 g/mol. Its IUPAC name is 4-[[4,4-bis(butan-2-ylamino)cyclohexa-1,5-dien-1-yl]methyl]-1-N,1-N'-di(butan-2-yl)cyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name4-[[4,4-bis(butan-2-ylamino)cyclohexa-1,5-dien-1-yl]methyl]-1-N,1-N'-di(butan-2-yl)cyclohexa-2,4-diene-1,1-diamine
PubChem CID140513402
Molecular FormulaC29H52N4
Molecular Weight456.76 g/mol
Exact Mass456.42
IUPAC Name4-[[4,4-bis(butan-2-ylamino)cyclohexa-1,5-dien-1-yl]methyl]-1-N,1-N'-di(butan-2-yl)cyclohexa-2,4-diene-1,1-diamine
SMILESCCC(C)NC1(NC(C)CC)C=CC(CC2=CCC(NC(C)CC)(NC(C)CC)C=C2)=CC1
InChIInChI=1S/C29H52N4/c1-9-22(5)30-28(31-23(6)10-2)17-13-26(14-18-28)21-27-15-19-29(20-16-27,32-24(7)11-3)33-25(8)12-4/h13-17,19,22-25,30-33H,9-12,18,20-21H2,1-8H3
InChIKeyVSCJKWJOTVWPHM-UHFFFAOYSA-N
XLogP6.09
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[4,4-bis(butan-2-ylamino)cyclohexa-1,5-dien-1-yl]methyl]-1-N,1-N'-di(butan-2-yl)cyclohexa-2,4-diene-1,1-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,4-bis(butan-2-ylamino)cyclohexa-1,5-dien-1-yl]methyl]-1-N,1-N'-di(butan-2-yl)cyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 4-[[4,4-bis(butan-2-ylamino)cyclohexa-1,5-dien-1-yl]methyl]-1-N,1-N'-di(butan-2-yl)cyclohexa-2,4-diene-1,1-diamine (CID 140513402) is 4-[[4,4-bis(butan-2-ylamino)cyclohexa-1,5-dien-1-yl]methyl]-1-N,1-N'-di(butan-2-yl)cyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 4-[[4,4-bis(butan-2-ylamino)cyclohexa-1,5-dien-1-yl]methyl]-1-N,1-N'-di(butan-2-yl)cyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 4-[[4,4-bis(butan-2-ylamino)cyclohexa-1,5-dien-1-yl]methyl]-1-N,1-N'-di(butan-2-yl)cyclohexa-2,4-diene-1,1-diamine is CCC(C)NC1(NC(C)CC)C=CC(CC2=CCC(NC(C)CC)(NC(C)CC)C=C2)=CC1.
What is the InChIKey of 4-[[4,4-bis(butan-2-ylamino)cyclohexa-1,5-dien-1-yl]methyl]-1-N,1-N'-di(butan-2-yl)cyclohexa-2,4-diene-1,1-diamine?
The InChIKey is VSCJKWJOTVWPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N4/c1-9-22(5)30-28(31-23(6)10-2)17-13-26(14-18-28)21-27-15-19-29(20-16-27,32-24(7)11-3)33-25(8)12-4/h13-17,19,22-25,30-33H,9-12,18,20-21H2,1-8H3.
What are the key properties of 4-[[4,4-bis(butan-2-ylamino)cyclohexa-1,5-dien-1-yl]methyl]-1-N,1-N'-di(butan-2-yl)cyclohexa-2,4-diene-1,1-diamine?
4-[[4,4-bis(butan-2-ylamino)cyclohexa-1,5-dien-1-yl]methyl]-1-N,1-N'-di(butan-2-yl)cyclohexa-2,4-diene-1,1-diamine has a molecular weight of 456.76 g/mol, XLogP of 6.09, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,4-bis(butan-2-ylamino)cyclohexa-1,5-dien-1-yl]methyl]-1-N,1-N'-di(butan-2-yl)cyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 140513402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).