diaminomethylidene-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]azanium

C26H49N4+ — CID 163803428

IUPACdiaminomethylidene-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]azanium
SMILESCCCC(C)C1CC1C=C(CC(C)NC(CC)CCC1C=CC(C)CC1)[NH+]=C(N)N
InChIInChI=1S/C26H48N4/c1-6-8-19(4)25-17-22(25)16-24(30-26(27)28)15-20(5)29-23(7-2)14-13-21-11-9-18(3)10-12-21/h9,11,16,18-23,25,29H,6-8,10,12-15,17H2,1-5H3,(H4,27,28,30)/p+1
InChIKeyNGYCXFTUHKDUPX-UHFFFAOYSA-O
MW417.71 g/mol
LogP3.83
Rot. Bonds13

About diaminomethylidene-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]azanium

diaminomethylidene-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]azanium (PubChem CID 163803428) has the molecular formula C26H49N4+ and a molecular weight of 417.71 g/mol. Its IUPAC name is diaminomethylidene-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]azanium.

Molecular Properties

Compound Namediaminomethylidene-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]azanium
PubChem CID163803428
Molecular FormulaC26H49N4+
Molecular Weight417.71 g/mol
Exact Mass417.40
IUPAC Namediaminomethylidene-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]azanium
SMILESCCCC(C)C1CC1C=C(CC(C)NC(CC)CCC1C=CC(C)CC1)[NH+]=C(N)N
InChIInChI=1S/C26H48N4/c1-6-8-19(4)25-17-22(25)16-24(30-26(27)28)15-20(5)29-23(7-2)14-13-21-11-9-18(3)10-12-21/h9,11,16,18-23,25,29H,6-8,10,12-15,17H2,1-5H3,(H4,27,28,30)/p+1
InChIKeyNGYCXFTUHKDUPX-UHFFFAOYSA-O
XLogP3.83
TPSA78.04 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.71
LogP ≤ 53.83
H-Bond Donors ≤ 54
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium
CID 91060564
2-[4-[1-(4-Methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]guanidine
CID 163803429

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]azanium?
The IUPAC name of diaminomethylidene-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]azanium (CID 163803428) is diaminomethylidene-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]azanium.
What is the SMILES notation for diaminomethylidene-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]azanium?
The canonical SMILES for diaminomethylidene-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]azanium is CCCC(C)C1CC1C=C(CC(C)NC(CC)CCC1C=CC(C)CC1)[NH+]=C(N)N.
What is the InChIKey of diaminomethylidene-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]azanium?
The InChIKey is NGYCXFTUHKDUPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H48N4/c1-6-8-19(4)25-17-22(25)16-24(30-26(27)28)15-20(5)29-23(7-2)14-13-21-11-9-18(3)10-12-21/h9,11,16,18-23,25,29H,6-8,10,12-15,17H2,1-5H3,(H4,27,28,30)/p+1.
What are the key properties of diaminomethylidene-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]azanium?
diaminomethylidene-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]azanium has a molecular weight of 417.71 g/mol, XLogP of 3.83, 13 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]azanium is sourced from PubChem (CID 163803428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).