(2-amino-4-methylhex-5-enyl)-ethylidene-[3-methylidene-1-(2-methylimino-1H-pyrrol-3-ylidene)pentyl]azanium

C20H33N4+ — CID 137103597

IUPAC(2-amino-4-methylhex-5-enyl)-ethylidene-[3-methylidene-1-(2-methylimino-1H-pyrrol-3-ylidene)pentyl]azanium
SMILESC=CC(C)CC(N)C/[N+](=C\C)C(CC(=C)CC)=C1C=CN/C1=N\C
InChIInChI=1S/C20H33N4/c1-7-15(4)12-17(21)14-24(9-3)19(13-16(5)8-2)18-10-11-23-20(18)22-6/h7,9-11,15,17H,1,5,8,12-14,21H2,2-4,6H3,(H,22,23)/q+1/b19-18?,24-9+
InChIKeyQBKHAERDRFXILL-DWMRHUPPSA-N
MW329.51 g/mol
LogP3.38
Rot. Bonds9

About (2-amino-4-methylhex-5-enyl)-ethylidene-[3-methylidene-1-(2-methylimino-1H-pyrrol-3-ylidene)pentyl]azanium

(2-amino-4-methylhex-5-enyl)-ethylidene-[3-methylidene-1-(2-methylimino-1H-pyrrol-3-ylidene)pentyl]azanium (PubChem CID 137103597) has the molecular formula C20H33N4+ and a molecular weight of 329.51 g/mol. Its IUPAC name is (2-amino-4-methylhex-5-enyl)-ethylidene-[3-methylidene-1-(2-methylimino-1H-pyrrol-3-ylidene)pentyl]azanium.

Molecular Properties

Compound Name(2-amino-4-methylhex-5-enyl)-ethylidene-[3-methylidene-1-(2-methylimino-1H-pyrrol-3-ylidene)pentyl]azanium
PubChem CID137103597
Molecular FormulaC20H33N4+
Molecular Weight329.51 g/mol
Exact Mass329.27
IUPAC Name(2-amino-4-methylhex-5-enyl)-ethylidene-[3-methylidene-1-(2-methylimino-1H-pyrrol-3-ylidene)pentyl]azanium
SMILESC=CC(C)CC(N)C/[N+](=C\C)C(CC(=C)CC)=C1C=CN/C1=N\C
InChIInChI=1S/C20H33N4/c1-7-15(4)12-17(21)14-24(9-3)19(13-16(5)8-2)18-10-11-23-20(18)22-6/h7,9-11,15,17H,1,5,8,12-14,21H2,2-4,6H3,(H,22,23)/q+1/b19-18?,24-9+
InChIKeyQBKHAERDRFXILL-DWMRHUPPSA-N
XLogP3.38
TPSA53.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methylhex-5-enyl)-ethylidene-[3-methylidene-1-(2-methylimino-1H-pyrrol-3-ylidene)pentyl]azanium?
The IUPAC name of (2-amino-4-methylhex-5-enyl)-ethylidene-[3-methylidene-1-(2-methylimino-1H-pyrrol-3-ylidene)pentyl]azanium (CID 137103597) is (2-amino-4-methylhex-5-enyl)-ethylidene-[3-methylidene-1-(2-methylimino-1H-pyrrol-3-ylidene)pentyl]azanium.
What is the SMILES notation for (2-amino-4-methylhex-5-enyl)-ethylidene-[3-methylidene-1-(2-methylimino-1H-pyrrol-3-ylidene)pentyl]azanium?
The canonical SMILES for (2-amino-4-methylhex-5-enyl)-ethylidene-[3-methylidene-1-(2-methylimino-1H-pyrrol-3-ylidene)pentyl]azanium is C=CC(C)CC(N)C/[N+](=C\C)C(CC(=C)CC)=C1C=CN/C1=N\C.
What is the InChIKey of (2-amino-4-methylhex-5-enyl)-ethylidene-[3-methylidene-1-(2-methylimino-1H-pyrrol-3-ylidene)pentyl]azanium?
The InChIKey is QBKHAERDRFXILL-DWMRHUPPSA-N. The full InChI is InChI=1S/C20H33N4/c1-7-15(4)12-17(21)14-24(9-3)19(13-16(5)8-2)18-10-11-23-20(18)22-6/h7,9-11,15,17H,1,5,8,12-14,21H2,2-4,6H3,(H,22,23)/q+1/b19-18?,24-9+.
What are the key properties of (2-amino-4-methylhex-5-enyl)-ethylidene-[3-methylidene-1-(2-methylimino-1H-pyrrol-3-ylidene)pentyl]azanium?
(2-amino-4-methylhex-5-enyl)-ethylidene-[3-methylidene-1-(2-methylimino-1H-pyrrol-3-ylidene)pentyl]azanium has a molecular weight of 329.51 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methylhex-5-enyl)-ethylidene-[3-methylidene-1-(2-methylimino-1H-pyrrol-3-ylidene)pentyl]azanium is sourced from PubChem (CID 137103597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).