N'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide

C30H45N5 — CID 129180958

IUPACN'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide
SMILESC=C/C=C/C(C=C)=C(/C=C\C)N/C=N/CCN(CCNC(/C=C\C)=C/C)/C(C=C)=C/C=C\C(C)N
InChIInChI=1S/C30H45N5/c1-8-14-19-27(11-4)30(17-10-3)34-25-32-21-23-35(24-22-33-28(12-5)16-9-2)29(13-6)20-15-18-26(7)31/h8-20,25-26,33H,1,4,6,21-24,31H2,2-3,5,7H3,(H,32,34)/b16-9-,17-10-,18-15-,19-14+,28-12+,29-20+,30-27-
InChIKeyPIVXFJDRFPKFOV-CAGVKDHHSA-N
MW475.73 g/mol
LogP5.71
Rot. Bonds18

About N'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide

N'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide (PubChem CID 129180958) has the molecular formula C30H45N5 and a molecular weight of 475.73 g/mol. Its IUPAC name is N'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide.

Molecular Properties

Compound NameN'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide
PubChem CID129180958
Molecular FormulaC30H45N5
Molecular Weight475.73 g/mol
Exact Mass475.37
IUPAC NameN'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide
SMILESC=C/C=C/C(C=C)=C(/C=C\C)N/C=N/CCN(CCNC(/C=C\C)=C/C)/C(C=C)=C/C=C\C(C)N
InChIInChI=1S/C30H45N5/c1-8-14-19-27(11-4)30(17-10-3)34-25-32-21-23-35(24-22-33-28(12-5)16-9-2)29(13-6)20-15-18-26(7)31/h8-20,25-26,33H,1,4,6,21-24,31H2,2-3,5,7H3,(H,32,34)/b16-9-,17-10-,18-15-,19-14+,28-12+,29-20+,30-27-
InChIKeyPIVXFJDRFPKFOV-CAGVKDHHSA-N
XLogP5.71
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.73
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide?
The IUPAC name of N'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide (CID 129180958) is N'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide.
What is the SMILES notation for N'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide?
The canonical SMILES for N'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide is C=C/C=C/C(C=C)=C(/C=C\C)N/C=N/CCN(CCNC(/C=C\C)=C/C)/C(C=C)=C/C=C\C(C)N.
What is the InChIKey of N'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide?
The InChIKey is PIVXFJDRFPKFOV-CAGVKDHHSA-N. The full InChI is InChI=1S/C30H45N5/c1-8-14-19-27(11-4)30(17-10-3)34-25-32-21-23-35(24-22-33-28(12-5)16-9-2)29(13-6)20-15-18-26(7)31/h8-20,25-26,33H,1,4,6,21-24,31H2,2-3,5,7H3,(H,32,34)/b16-9-,17-10-,18-15-,19-14+,28-12+,29-20+,30-27-.
What are the key properties of N'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide?
N'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide has a molecular weight of 475.73 g/mol, XLogP of 5.71, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[(3E,5Z)-7-aminoocta-1,3,5-trien-3-yl]-[2-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]ethyl]amino]ethyl]-N-[(2Z,4Z,6E)-5-ethenylnona-2,4,6,8-tetraen-4-yl]methanimidamide is sourced from PubChem (CID 129180958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).