(1E,3E)-4-chloro-1-N'-[6,7-dichloro-1-[2-(methylamino)ethyl]-9H-carbazol-3-yl]buta-1,3-diene-1,1,4-triamine;methanimidamide

C20H24Cl3N7 — CID 171793529

IUPAC(1E,3E)-4-chloro-1-N'-[6,7-dichloro-1-[2-(methylamino)ethyl]-9H-carbazol-3-yl]buta-1,3-diene-1,1,4-triamine;methanimidamide
SMILESCNCCc1cc(N/C(N)=C/C=C(\N)Cl)cc2c1[nH]c1cc(Cl)c(Cl)cc12.[H]/N=C/N
InChIInChI=1S/C19H20Cl3N5.CH4N2/c1-25-5-4-10-6-11(26-18(24)3-2-17(22)23)7-13-12-8-14(20)15(21)9-16(12)27-19(10)13;2-1-3/h2-3,6-9,25-27H,4-5,23-24H2,1H3;1H,(H3,2,3)/b17-2-,18-3+;
InChIKeySDNPHEMJDZZTAW-JCQSUGHOSA-N
MW468.82 g/mol
LogP4.19
Rot. Bonds6

About (1E,3E)-4-chloro-1-N'-[6,7-dichloro-1-[2-(methylamino)ethyl]-9H-carbazol-3-yl]buta-1,3-diene-1,1,4-triamine;methanimidamide

(1E,3E)-4-chloro-1-N'-[6,7-dichloro-1-[2-(methylamino)ethyl]-9H-carbazol-3-yl]buta-1,3-diene-1,1,4-triamine;methanimidamide (PubChem CID 171793529) has the molecular formula C20H24Cl3N7 and a molecular weight of 468.82 g/mol. Its IUPAC name is (1E,3E)-4-chloro-1-N'-[6,7-dichloro-1-[2-(methylamino)ethyl]-9H-carbazol-3-yl]buta-1,3-diene-1,1,4-triamine;methanimidamide.

Molecular Properties

Compound Name(1E,3E)-4-chloro-1-N'-[6,7-dichloro-1-[2-(methylamino)ethyl]-9H-carbazol-3-yl]buta-1,3-diene-1,1,4-triamine;methanimidamide
PubChem CID171793529
Molecular FormulaC20H24Cl3N7
Molecular Weight468.82 g/mol
Exact Mass467.12
IUPAC Name(1E,3E)-4-chloro-1-N'-[6,7-dichloro-1-[2-(methylamino)ethyl]-9H-carbazol-3-yl]buta-1,3-diene-1,1,4-triamine;methanimidamide
SMILESCNCCc1cc(N/C(N)=C/C=C(\N)Cl)cc2c1[nH]c1cc(Cl)c(Cl)cc12.[H]/N=C/N
InChIInChI=1S/C19H20Cl3N5.CH4N2/c1-25-5-4-10-6-11(26-18(24)3-2-17(22)23)7-13-12-8-14(20)15(21)9-16(12)27-19(10)13;2-1-3/h2-3,6-9,25-27H,4-5,23-24H2,1H3;1H,(H3,2,3)/b17-2-,18-3+;
InChIKeySDNPHEMJDZZTAW-JCQSUGHOSA-N
XLogP4.19
TPSA141.76 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.82
LogP ≤ 54.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-chloro-1-N'-[6,7-dichloro-1-[2-(methylamino)ethyl]-9H-carbazol-3-yl]buta-1,3-diene-1,1,4-triamine;methanimidamide?
The IUPAC name of (1E,3E)-4-chloro-1-N'-[6,7-dichloro-1-[2-(methylamino)ethyl]-9H-carbazol-3-yl]buta-1,3-diene-1,1,4-triamine;methanimidamide (CID 171793529) is (1E,3E)-4-chloro-1-N'-[6,7-dichloro-1-[2-(methylamino)ethyl]-9H-carbazol-3-yl]buta-1,3-diene-1,1,4-triamine;methanimidamide.
What is the SMILES notation for (1E,3E)-4-chloro-1-N'-[6,7-dichloro-1-[2-(methylamino)ethyl]-9H-carbazol-3-yl]buta-1,3-diene-1,1,4-triamine;methanimidamide?
The canonical SMILES for (1E,3E)-4-chloro-1-N'-[6,7-dichloro-1-[2-(methylamino)ethyl]-9H-carbazol-3-yl]buta-1,3-diene-1,1,4-triamine;methanimidamide is CNCCc1cc(N/C(N)=C/C=C(\N)Cl)cc2c1[nH]c1cc(Cl)c(Cl)cc12.[H]/N=C/N.
What is the InChIKey of (1E,3E)-4-chloro-1-N'-[6,7-dichloro-1-[2-(methylamino)ethyl]-9H-carbazol-3-yl]buta-1,3-diene-1,1,4-triamine;methanimidamide?
The InChIKey is SDNPHEMJDZZTAW-JCQSUGHOSA-N. The full InChI is InChI=1S/C19H20Cl3N5.CH4N2/c1-25-5-4-10-6-11(26-18(24)3-2-17(22)23)7-13-12-8-14(20)15(21)9-16(12)27-19(10)13;2-1-3/h2-3,6-9,25-27H,4-5,23-24H2,1H3;1H,(H3,2,3)/b17-2-,18-3+;.
What are the key properties of (1E,3E)-4-chloro-1-N'-[6,7-dichloro-1-[2-(methylamino)ethyl]-9H-carbazol-3-yl]buta-1,3-diene-1,1,4-triamine;methanimidamide?
(1E,3E)-4-chloro-1-N'-[6,7-dichloro-1-[2-(methylamino)ethyl]-9H-carbazol-3-yl]buta-1,3-diene-1,1,4-triamine;methanimidamide has a molecular weight of 468.82 g/mol, XLogP of 4.19, 6 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-chloro-1-N'-[6,7-dichloro-1-[2-(methylamino)ethyl]-9H-carbazol-3-yl]buta-1,3-diene-1,1,4-triamine;methanimidamide is sourced from PubChem (CID 171793529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).