3-[amino-(4-bromoanilino)methylidene]-2-[6-[[[[amino-(4-bromoanilino)methylidene]amino]-(diethylamino)methylidene]amino]hexyl]-1,1-diethylguanidine

C30H46Br2N10 — CID 75041885

IUPAC3-[amino-(4-bromoanilino)methylidene]-2-[6-[[[[amino-(4-bromoanilino)methylidene]amino]-(diethylamino)methylidene]amino]hexyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N=C(N)Nc1ccc(Br)cc1)=N\CCCCCC/N=C(/N=C(N)Nc1ccc(Br)cc1)N(CC)CC
InChIInChI=1S/C30H46Br2N10/c1-5-41(6-2)29(39-27(33)37-25-17-13-23(31)14-18-25)35-21-11-9-10-12-22-36-30(42(7-3)8-4)40-28(34)38-26-19-15-24(32)16-20-26/h13-20H,5-12,21-22H2,1-4H3,(H3,33,35,37,39)(H3,34,36,38,40)
InChIKeyWLPSNGYODAXUJZ-UHFFFAOYSA-N
MW706.58 g/mol
LogP6.32
Rot. Bonds13

About 3-[amino-(4-bromoanilino)methylidene]-2-[6-[[[[amino-(4-bromoanilino)methylidene]amino]-(diethylamino)methylidene]amino]hexyl]-1,1-diethylguanidine

3-[amino-(4-bromoanilino)methylidene]-2-[6-[[[[amino-(4-bromoanilino)methylidene]amino]-(diethylamino)methylidene]amino]hexyl]-1,1-diethylguanidine (PubChem CID 75041885) has the molecular formula C30H46Br2N10 and a molecular weight of 706.58 g/mol. Its IUPAC name is 3-[amino-(4-bromoanilino)methylidene]-2-[6-[[[[amino-(4-bromoanilino)methylidene]amino]-(diethylamino)methylidene]amino]hexyl]-1,1-diethylguanidine.

Molecular Properties

Compound Name3-[amino-(4-bromoanilino)methylidene]-2-[6-[[[[amino-(4-bromoanilino)methylidene]amino]-(diethylamino)methylidene]amino]hexyl]-1,1-diethylguanidine
PubChem CID75041885
Molecular FormulaC30H46Br2N10
Molecular Weight706.58 g/mol
Exact Mass704.23
IUPAC Name3-[amino-(4-bromoanilino)methylidene]-2-[6-[[[[amino-(4-bromoanilino)methylidene]amino]-(diethylamino)methylidene]amino]hexyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N=C(N)Nc1ccc(Br)cc1)=N\CCCCCC/N=C(/N=C(N)Nc1ccc(Br)cc1)N(CC)CC
InChIInChI=1S/C30H46Br2N10/c1-5-41(6-2)29(39-27(33)37-25-17-13-23(31)14-18-25)35-21-11-9-10-12-22-36-30(42(7-3)8-4)40-28(34)38-26-19-15-24(32)16-20-26/h13-20H,5-12,21-22H2,1-4H3,(H3,33,35,37,39)(H3,34,36,38,40)
InChIKeyWLPSNGYODAXUJZ-UHFFFAOYSA-N
XLogP6.32
TPSA132.02 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.58
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 2850414
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CID 525810
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CID 407235
CID 407235
CID 732267
CID 732267
CID 752521
CID 752521
CID 14771672
CID 14771672
CID 118464420
CID 118464420
CID 6338181
CID 6338181
CID 11948732
CID 11948732
CID 12148065
CID 12148065
CID 15945215
CID 15945215
CID 44325107
CID 44325107

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(4-bromoanilino)methylidene]-2-[6-[[[[amino-(4-bromoanilino)methylidene]amino]-(diethylamino)methylidene]amino]hexyl]-1,1-diethylguanidine?
The IUPAC name of 3-[amino-(4-bromoanilino)methylidene]-2-[6-[[[[amino-(4-bromoanilino)methylidene]amino]-(diethylamino)methylidene]amino]hexyl]-1,1-diethylguanidine (CID 75041885) is 3-[amino-(4-bromoanilino)methylidene]-2-[6-[[[[amino-(4-bromoanilino)methylidene]amino]-(diethylamino)methylidene]amino]hexyl]-1,1-diethylguanidine.
What is the SMILES notation for 3-[amino-(4-bromoanilino)methylidene]-2-[6-[[[[amino-(4-bromoanilino)methylidene]amino]-(diethylamino)methylidene]amino]hexyl]-1,1-diethylguanidine?
The canonical SMILES for 3-[amino-(4-bromoanilino)methylidene]-2-[6-[[[[amino-(4-bromoanilino)methylidene]amino]-(diethylamino)methylidene]amino]hexyl]-1,1-diethylguanidine is CCN(CC)/C(N=C(N)Nc1ccc(Br)cc1)=N\CCCCCC/N=C(/N=C(N)Nc1ccc(Br)cc1)N(CC)CC.
What is the InChIKey of 3-[amino-(4-bromoanilino)methylidene]-2-[6-[[[[amino-(4-bromoanilino)methylidene]amino]-(diethylamino)methylidene]amino]hexyl]-1,1-diethylguanidine?
The InChIKey is WLPSNGYODAXUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46Br2N10/c1-5-41(6-2)29(39-27(33)37-25-17-13-23(31)14-18-25)35-21-11-9-10-12-22-36-30(42(7-3)8-4)40-28(34)38-26-19-15-24(32)16-20-26/h13-20H,5-12,21-22H2,1-4H3,(H3,33,35,37,39)(H3,34,36,38,40).
What are the key properties of 3-[amino-(4-bromoanilino)methylidene]-2-[6-[[[[amino-(4-bromoanilino)methylidene]amino]-(diethylamino)methylidene]amino]hexyl]-1,1-diethylguanidine?
3-[amino-(4-bromoanilino)methylidene]-2-[6-[[[[amino-(4-bromoanilino)methylidene]amino]-(diethylamino)methylidene]amino]hexyl]-1,1-diethylguanidine has a molecular weight of 706.58 g/mol, XLogP of 6.32, 13 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(4-bromoanilino)methylidene]-2-[6-[[[[amino-(4-bromoanilino)methylidene]amino]-(diethylamino)methylidene]amino]hexyl]-1,1-diethylguanidine is sourced from PubChem (CID 75041885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).